Alzoman NZ, El-Emam AA, Ghabbour HA
… +2 more, Chidan Kumar CS, Fun HK
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553016
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In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44 (8)°. In the crystal, C-H⋯π inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along t...In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44 (8)°. In the crystal, C-H⋯π inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by π-π stacking inter-actions, with centroid-centroid distances of 3.6385 (7) Å, forming layers parallel to the bc plane.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553015
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The title salt, 2C3H8N(+)·C2O4 (2-), crystallized with six independent allyl-ammonium cations and three independent oxalate dianions in the asymmetric unit. One of the oxalate dianions is nearly planar [dihedral angle be...The title salt, 2C3H8N(+)·C2O4 (2-), crystallized with six independent allyl-ammonium cations and three independent oxalate dianions in the asymmetric unit. One of the oxalate dianions is nearly planar [dihedral angle between CO2 planes = 1.91 (19)°], while the other two are twisted with angles of 11.3 (3) and 26.09 (13)°. One cation has a synperiplanar (cis) conformation with an N-C-C-C torsion angle of 0.9 (3)°, whereas the five remaining cations are characterized by gauche arrangements, with the N-C-C-C torsion angles ranging from 115.9 (12) to 128.8 (3)°. One of the allyl-ammonium cations is positionally disordered (fixed occupancy ratio = 0.45:0.55). In the crystal, the cations and anions are connected by a number of strong N-H⋯O and N-H⋯(O,O) hydrogen bonds, forming layers parallel to (001), with the vinyl groups protruding into the space between the layers.
Mallah E, Sweidan K, Abu Dayyih W
… +2 more, Steimann M, Sunjuk M
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553014
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The title compound, C18H28N2S2·CHCl3, crystallizes as a zwitterion. The C-S bonds are almost equivalent, with lengths of 1.666 (3) and 1.657 (3) Å. The S-C-S bond angle is expanded to 129.54 (16)° and the N-C-N angle is...The title compound, C18H28N2S2·CHCl3, crystallizes as a zwitterion. The C-S bonds are almost equivalent, with lengths of 1.666 (3) and 1.657 (3) Å. The S-C-S bond angle is expanded to 129.54 (16)° and the N-C-N angle is reduced to the tetra-hedal value of 108.8 (2)°. In the crystal, adjacent mol-ecules are linked via C-H⋯S hydrogen bonds, forming chains along [100]. The chloro-form solvent mol-ecule, which is disordered over two positions [occupancy ratio = 0.51 (2):0.49 (2)], is linked to the chain by bifurcated C-H⋯(S,S) hydrogen bonds.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553013
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The title compound, C21H18N2O4, obtained as a racemate, contains a novel heterocyclic system, viz. isoindolo[1,2-c]pyrrolo-[1,2-a][1,4]benzodiazepine. The central diazepane ring has a distorted boat conformation with two...The title compound, C21H18N2O4, obtained as a racemate, contains a novel heterocyclic system, viz. isoindolo[1,2-c]pyrrolo-[1,2-a][1,4]benzodiazepine. The central diazepane ring has a distorted boat conformation with two phenyl-ene-fused and one methine C atom deviating by 0.931 (1), 0.887 (1) and 0.561 (1) Å, respectively, from the mean plane of the rest of the ring. The γ-lactone ring has an envelope conformation, with the C atom opposite to amide bond deviating by 0.355 (1) Å from its plane. In the crystal, mol-ecules form centrosymmetric dimers through pairs of C-H⋯O hydrogen bonds.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553012
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The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one anothe...The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro-mandelate anions are linked via O-H⋯O hydrogen bonds and bridged by N-H⋯O hydrogen bonds involving the cations, forming chains along [010]. There are C-H⋯O hydrogen bonds present within the chains, which are linked via C-H⋯π inter-actions and a short Cl⋯Cl inter-action [3.193 (1) Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05 (4).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553011
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In the crystal structure of the title compound, [Cd(NCS)2(C9H13N)2] n , the Cd(II) cations are coordinated in a slightly distorted octa-hedral geometry by one 3-tert-butyl-pyridine ligand, one 4-tert-butyl-pyridine ligan...In the crystal structure of the title compound, [Cd(NCS)2(C9H13N)2] n , the Cd(II) cations are coordinated in a slightly distorted octa-hedral geometry by one 3-tert-butyl-pyridine ligand, one 4-tert-butyl-pyridine ligand and two pairs of translationally-equivalent μ-1,3-bridging thio-cyanate ligands, all of which are in general positions. These μ-1,3-bridging thio-cyante anions bridge the Cd(II) cations, forming chains that propagate parallel to the b axis.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553010
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In the crystal structure of the polymeric title compound, [Mn(NCS)2(C10H8N2)] n , the Mn(II) cations are coordinated by one chelating 2,2'-bi-pyridine ligand and four thio-cyanate anions (two N- and two S-coordinating),...In the crystal structure of the polymeric title compound, [Mn(NCS)2(C10H8N2)] n , the Mn(II) cations are coordinated by one chelating 2,2'-bi-pyridine ligand and four thio-cyanate anions (two N- and two S-coordinating), forming a distorted [MnN4S2] octa-hedron. The asymmetric unit consists of one manganese cation located on a twofold rotation axis and half of a 2,2'-bi-pyridine ligand, the other half being generated by the same twofold rotation axis, as well as one thio-cyanate anion in a general position. The Mn(II) cations are linked by two pairs of μ1,3-bridging thio-cyanate ligands into chains along the c axis; because the N atoms of the 2,2'-bi-pyridine ligands, as well as the N and the S atoms of the thio-cyanate anions, are each cis-coordinating, these chains show a zigzag arrangement.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553009
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In the title coordination polymer, [Dy2(C6H8O4)(C2O4)2(H2O)2] n , the asymmetric unit consists of one Dy(3+) cation, one half of an adipate anion, two halves of oxalate anions and one coordinating water mol-ecule. The ad...In the title coordination polymer, [Dy2(C6H8O4)(C2O4)2(H2O)2] n , the asymmetric unit consists of one Dy(3+) cation, one half of an adipate anion, two halves of oxalate anions and one coordinating water mol-ecule. The adipate and oxalate ions are located on centres of inversion. The Dy(3+) cation has a distorted tricapped trigonal-prismatic geometry and is coordinated by nine O atoms, four belonging to three adipate anions, four to two oxalate anions and one from an aqua ligand. The cations are bridged by adipate ligands, generating a two-dimensional network parallel to (010). This network is further extended into three dimensions by coordination of the rigid oxalate ligands and is further consolidated by O-H⋯O hydrogen bonds. A part of the adipate anion is disordered over two positions in a 0.75:0.25 ratio.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553008
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The mol-ecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal-planar coordination geometry of the Cu atom. The Cu-Cl bond measures 2.2287 (9) Å, and the two Cu-S bonds are signifi...The mol-ecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal-planar coordination geometry of the Cu atom. The Cu-Cl bond measures 2.2287 (9) Å, and the two Cu-S bonds are significantly different from each other, with values of 2.2270 (10) and 2.2662 (10) Å. Also, the S-Cu-Cl angles differ, with values of 113.80 (4) and 124.42 (4)°, while the S-Cu-S angle is 121.51 (4)°. The two imidazole rings are almost parallel, making a dihedral angle of 2.1 (2)°. In the crystal, the shortest C-H⋯Cl interactions stabilize a three-dimensional network with molecules linked into centrosymmetric dimers that are stacked along the b-axis direction.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553007
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The asymmetric unit of the title salt, (C12H11BrN)2[Ni(C4N2S2)2], consists of one 1-(4-bromo-benz-yl)pyridinium cation and one half of a complex [Ni(mnt)2](2-) (mnt(2-) is the maleo-nitrile-dithiol-ate dianion). The Ni(2...The asymmetric unit of the title salt, (C12H11BrN)2[Ni(C4N2S2)2], consists of one 1-(4-bromo-benz-yl)pyridinium cation and one half of a complex [Ni(mnt)2](2-) (mnt(2-) is the maleo-nitrile-dithiol-ate dianion). The Ni(2+) ion is located on an inversion centre and is coordinated by four S atoms from two mnt(2-) ligands, exhibiting a square-planar coordination environment. In the cation, the planes of the pyridinium and benzene rings make a dihedral angle of 69.86 (19)°. The cations and anions are alternately arranged in layers parallel to (001) and are held together by non-classical C-H⋯N hydrogen bonds.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553006
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The title compound, [Ru(C47H43N2)Cl(C10H14)]·2C6H6, crystallized with two independent mol-ecules of benzene. One of the N-aryl moieties of the N-heterocyclic carbene (NHC) ligand underwent cyclo-metallation to form a fiv...The title compound, [Ru(C47H43N2)Cl(C10H14)]·2C6H6, crystallized with two independent mol-ecules of benzene. One of the N-aryl moieties of the N-heterocyclic carbene (NHC) ligand underwent cyclo-metallation to form a five-membered ruthenacycle. The complex has a three-legged piano-stool structure with two C atoms incorporated in the five-membered ruthenacycle and a Cl atom as legs. The ruthenacycle is essentially coplanar with the imidazole ring of the NHC ligand, making a dihedral angle of 0.85 (8)°.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553005
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The central Pt(II) atom in the title compound, [Pt(C40H47N2O3)(C24H45O2)], has a slightly distorted square-planar coordination environment. The dihedral angle between the plane formed by Pt and the chelating C and N atom...The central Pt(II) atom in the title compound, [Pt(C40H47N2O3)(C24H45O2)], has a slightly distorted square-planar coordination environment. The dihedral angle between the plane formed by Pt and the chelating C and N atoms and that formed by Pt and the chelating O atoms is 2.1 (3)°. The angle between the planes of the two rings in the biphenyl-4-carbo-nitrile unit is 35.1 (5)°. One lateral alkane chain is disordered over two sets of sites with site occupancy factors in a 0.595 (7):0.405 (7) ratio.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553004
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In the title compound, [Zn(C18H28NO)2]·CH2Cl2, the Zn(II) atom is N,O-chelated by two crystallographically independent salicyl-aldehyde imine ligands, leading to a distorted tetra-hedral coordination sphere. The dihedral...In the title compound, [Zn(C18H28NO)2]·CH2Cl2, the Zn(II) atom is N,O-chelated by two crystallographically independent salicyl-aldehyde imine ligands, leading to a distorted tetra-hedral coordination sphere. The dihedral angle between the planes of the two metallacycles is 88.69 (6)°. Intra-molecular non-classical C-H⋯O hydrogen-bonding inter-actions are observed. In the crystal, the complex mol-ecules stack into columns along the a axis. Di-chloro-methane solvent mol-ecules are situated in the voids of this arrangement.
Lenartowicz P, Makowski M, Zarychta B
… +1 more, Ejsmont K
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553003
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In the title compound, the de-hydro-dipeptide (Boc-Phe-ΔAla-OiPr, C20H28N2O5), the mol-ecule has a trans conformation of the N-methyl-amide group. The geometry of the de-hydro-alanine moiety is to some extent different f...In the title compound, the de-hydro-dipeptide (Boc-Phe-ΔAla-OiPr, C20H28N2O5), the mol-ecule has a trans conformation of the N-methyl-amide group. The geometry of the de-hydro-alanine moiety is to some extent different from those usually found in simple peptides, indicating conjugation between the H2C=C group and the peptide bond. The bond angles around de-hydro-alanine have unusually high values due to the steric hindrance, the same inter-action influencing the slight distortion from planarity of the de-hydro-alanine. The mol-ecule is stabilized by intra-molecular inter-actions between the isopropyl group and the N atoms of the peptide main chain. In the crystal, an N-H⋯O hydrogen bond links the mol-ecules into ribbons, giving a herringbone head-to-head packing arrangement extending along the [100] direction. In the stacks, the mol-ecules are linked by weak C-H⋯O hydrogen-bonding associations.
Lenartowicz P, Makowski M, Zarychta B
… +1 more, Ejsmont K
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553002
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The title compound, C11H17BrN2O5, is a de-hydro-amino acid with a C=C bond between the α- and β-C atoms. The amino acid residues are linked trans to each other and there are no strong intra-molecular hydrogen bonds. The...The title compound, C11H17BrN2O5, is a de-hydro-amino acid with a C=C bond between the α- and β-C atoms. The amino acid residues are linked trans to each other and there are no strong intra-molecular hydrogen bonds. The torsion angles indicate a non-helical conformation of the mol-ecule. The dipeptide folding is influenced by an inter-molecular N-H⋯O hydrogen bond and also minimizes steric repulsion. In the crystal, mol-ecules are linked by strong N-H⋯O hydrogen bonds, generating (001) sheets. The sheets are linked by weak C-H⋯O and C-H⋯Br bonds and short Br⋯Br [3.4149 (3) Å] inter-actions.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553001
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In the title compound, C27H21FN2O4, the mean planes of the two indole ring systems (r.m.s. deviations = 0.0166 and 0.0086 Å) are approximately perpendic-ular to one another, making a dihedral angle of 87.8 (5)°; the fluo...In the title compound, C27H21FN2O4, the mean planes of the two indole ring systems (r.m.s. deviations = 0.0166 and 0.0086 Å) are approximately perpendic-ular to one another, making a dihedral angle of 87.8 (5)°; the fluorobenzene ring is twisted with respect to the mean planes of the two indole ring systems at 82.7 (5) and 85.5 (3)°. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into the inversion dimers, which are further linked by N-H⋯O hydrogen bonds into supra-molecular chains propagating along the b-axis direction. Weak C-H⋯π inter-actions are observed between neighbouring chains.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553000
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The crystal structure of the title compound, strontium cadmium platinum, adopts the TiNiSi structure type with the Sr atoms on the Ti, the Cd atoms on the Ni and the Pt atoms on the Si positions, respectively. The Pt ato...The crystal structure of the title compound, strontium cadmium platinum, adopts the TiNiSi structure type with the Sr atoms on the Ti, the Cd atoms on the Ni and the Pt atoms on the Si positions, respectively. The Pt atoms form cadmium-centred tetra-hedra that are condensed into a three-dimensional network with channels parallel to the b-axis direction in which the Sr atoms are located. The latter are bonded to each other in the form of six-membered rings with chair conformations. All atoms in the SrCdPt structure are situated on a mirror plane.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25552999
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In the title compound, [ReBr(C13H10N4)(CO)3], the Re(I) atom has a distorted octa-hedral coordination environment. Two N atoms of the 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl group...In the title compound, [ReBr(C13H10N4)(CO)3], the Re(I) atom has a distorted octa-hedral coordination environment. Two N atoms of the 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the bromide ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re(I) atom. Mutual N-H⋯Br hydrogen bonds arrange mol-ecules into centrosymmetric dimers. Additional stabilization within the crystal structure is provided by C-H⋯O and C-H⋯Br hydrogen bonds, as well as by slipped π-π stacking inter-actions [centroid-to-centroid distance = 3.785 (5) Å], defining a three-dimensional network.
Plutenko MO, Lampeka RD, Haukka M
… +1 more, Nordlander E
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25552998
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The mol-ecule of the title compound, C14H13N5O2, is approximately planar (r.m.s deviation for all non-H atoms = 0.093 Å), with the planes of the two pyridine rings inclined to one another by 5.51 (7)°. The oxime group is...The mol-ecule of the title compound, C14H13N5O2, is approximately planar (r.m.s deviation for all non-H atoms = 0.093 Å), with the planes of the two pyridine rings inclined to one another by 5.51 (7)°. The oxime group is syn to the amide group, probably due to the formation of an intra-molecular N-H⋯N hydrogen bond that forms an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of bifurcated O-H⋯(O,N) hydrogen bonds, forming inversion dimers. The latter are linked via C-H⋯O and C-H⋯N hydrogen bonds, forming sheets lying parallel to (502). The sheets are linked via π-π stacking inter-actions [inter-centroid distance = 3.7588 (9) Å], involving the pyridine rings of inversion-related mol-ecules, forming a three-dimensional structure.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25552997
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The title mol-ecular salt, C8H13N2 (+)·Br(-), crystallizes with two independent 3-amino-pyridinium cations and two bromide anions in the asymmetric unit (Z' = 2). In the pyridine ring, the N atom is alkyl-ated by a propy...The title mol-ecular salt, C8H13N2 (+)·Br(-), crystallizes with two independent 3-amino-pyridinium cations and two bromide anions in the asymmetric unit (Z' = 2). In the pyridine ring, the N atom is alkyl-ated by a propyl group. The dihedral angle between the mean planes of the pyridinium ring and the propyl group is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B. In the crystal, the anions and cations are linked via N-H⋯Br and C-H⋯Br hydrogen bonds, forming chains propagating along [100].