Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484753
·
Full text
The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio-meth-yl)benzoate zwitterion derived from 4-amino-methyl-benzoic acid through the migration of the acidic proton, together with a w...The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio-meth-yl)benzoate zwitterion derived from 4-amino-methyl-benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N-H⋯O hydrogen bonds together with π-π stacking of the benzene rings [centroid-centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484752
·
Full text
In the title compound, C12H13N2 (+)·Cl(-), the chloride salt of 1,1'-di-phenyl-hydrazine, the phenyl rings are inclined to one another by 78.63 (17)°. The N-(+)NH3 bond lengths is 1.445 (3) Å, and the N-Cphen-yl bond len...In the title compound, C12H13N2 (+)·Cl(-), the chloride salt of 1,1'-di-phenyl-hydrazine, the phenyl rings are inclined to one another by 78.63 (17)°. The N-(+)NH3 bond lengths is 1.445 (3) Å, and the N-Cphen-yl bond lengths are 1.435 (3) and 1.447 (4) Å. In the crystal, mol-ecules are linked via N-H⋯Cl hydrogen bonds, forming chains along [10-1], which enclose two adjacent R (4) 2(6) ring motifs. The chains are reinforced by C-H⋯Cl hydrogen bonds.
Vigante B, Stepanovs D, Pelss A
… +1 more, Mishnev A
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484751
·
Full text
The asymmetric unit of the title compound, C10H14N2O3, contains two independent mol-ecules with similar conformations. In the both mol-ecules, the cyclo-hexene rings adopt the same envelope conformation with the flap C a...The asymmetric unit of the title compound, C10H14N2O3, contains two independent mol-ecules with similar conformations. In the both mol-ecules, the cyclo-hexene rings adopt the same envelope conformation with the flap C atoms lying 0.658 (3) and 0.668 (3) Å from the mean planes formed by the remaining atoms. In the crystal, adjacent mol-ecules are connected via N-H⋯O hydrogen bonds and weak C-H⋯O inter-actions, forming supra-molecular layers parallel to (-101).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484750
·
Full text
In the title compound, C4H22B20, the two {1,7-closo-C2B10H11} cages are linked across a centre of inversion, with C-C = 1.5401 (16) Å. The position of the second non-linking cage C atom was established unambiguously by g...In the title compound, C4H22B20, the two {1,7-closo-C2B10H11} cages are linked across a centre of inversion, with C-C = 1.5401 (16) Å. The position of the second non-linking cage C atom was established unambiguously by geometric and crystallographic methods and there is no evidence of C/B disorder.
Medrano F, Lujano S, Godoy-Alcántar C
… +1 more, Tlahuext H
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484749
·
Full text
The whole mol-ecule of the title compound, C17H10N4O5·2H2O, is generated by twofold rotation symmetry and it crystallized as a dihydrate. The planes of the phthalimide moieties and the urea unit are almost normal to one...The whole mol-ecule of the title compound, C17H10N4O5·2H2O, is generated by twofold rotation symmetry and it crystallized as a dihydrate. The planes of the phthalimide moieties and the urea unit are almost normal to one another, with a dihedral angle of 78.62 (9)°. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal packing also features C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6746 (15) Å] involving the benzene rings of neighbouring phthalimide moieties.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484748
·
Full text
In the title compound, C27H21N3O6·C2H5OH, the indole ring systems are approximately perpendicular to each other, with a dihedral angle of 89.3 (5)°; the plane of the benzene ring is oriented with respect to the indole ri...In the title compound, C27H21N3O6·C2H5OH, the indole ring systems are approximately perpendicular to each other, with a dihedral angle of 89.3 (5)°; the plane of the benzene ring is oriented with respect to the indole ring systems at 49.9 (5) and 73.4 (3)°. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds and weak C-H⋯π inter-actions into a three-dimensional supra-molecular architecture. A void of 33.0 (7) Å(3) is observed in the crystal structure. The solvent ethanol molecule acts as a donor, forming an O-H⋯O hydrogen bond, reinforcing the framework structure.
Carbone MR, Centola GA, Haas A
… +8 more, McClelland KP, Moskowitz MD, Verderame AM, Olezeski MS, Papa LJ, Dorn SC, Brennessel WW, Weix DJ
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484747
·
Full text
The title compounds, C22H31NO2S, (1), and C23H33NO2S, (2), are related protected 1,2-amino alcohols. They differ in the substituents on the benzene ring, viz. 2,6-di-methyl-phenyl in (1) and 2,4,6-tri-methyl-phenyl in (2...The title compounds, C22H31NO2S, (1), and C23H33NO2S, (2), are related protected 1,2-amino alcohols. They differ in the substituents on the benzene ring, viz. 2,6-di-methyl-phenyl in (1) and 2,4,6-tri-methyl-phenyl in (2). The plane of the phenyl ring is inclined to that of the benzene ring by 28.52 (7)° in (1) and by 44.65 (19)° in (2). In the crystal of (1), N-H⋯O=S and C-H⋯O=S hydrogen bonds link mol-ecules, forming chains along [100], while in (2), similar hydrogen bonds link mol-ecules into chains along [010]. The absolute structures of both compounds were determined by resonance scattering.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484746
·
Full text
In the title compound, [Rh(C6H5N4)Cl2(C12H27P)2], the Rh(III) ion is chelated by the singly deprotonated 2,2'-biimidazolate (Hbim(-)) ligand and coordinated by two chloride ions and two tri-n-butyl-phosphane ligands. The...In the title compound, [Rh(C6H5N4)Cl2(C12H27P)2], the Rh(III) ion is chelated by the singly deprotonated 2,2'-biimidazolate (Hbim(-)) ligand and coordinated by two chloride ions and two tri-n-butyl-phosphane ligands. The chloride ions and N atoms of the Hbim(-) ligand lie in a plane where the sum of X-Rh-X angles between cis sites is 360°. The phosphane ligands occupy the sites perpendicular to the plane, completing the overall distorted octahedral coordination sphere. The complex forms a self-complementary hydrogen-bonded dimer with the inversion-related complex through N-H⋯N hydrogen bonds.
Shinoj Kumar PP, Suchetan PA, Sreenivasa S
… +3 more, Naveen S, Lokanath NK, Aruna Kumar DB
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484745
·
Full text
In the title compound, C14H19BrN2O2S, the 1,2,4-thia-diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo-hexane ring adopts a chair conformation. T...In the title compound, C14H19BrN2O2S, the 1,2,4-thia-diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring is almost normal to the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif. These chains are inter-connected via C-H⋯π inter-actions, leading to chains along [-101], so finally forming sheets parallel to (010).
Sajitha LU, Sithambaresan M, Jacob JP
… +1 more, Kurup MR
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484744
·
Full text
In the title compound, C37H21ClO3, the dihedral angle between the two phenanthrene moieties is 57.79 (5)°. The furan and one of the phenanthrene groups are fused in an almost coplanar arrangement [dihedral angle = 5.14 (...In the title compound, C37H21ClO3, the dihedral angle between the two phenanthrene moieties is 57.79 (5)°. The furan and one of the phenanthrene groups are fused in an almost coplanar arrangement [dihedral angle = 5.14 (8)°] and the furan unit makes dihedral angles of 70.27 (11) and 57.58 (8)° with the planes of the phenyl and the second phenanthrene group, respectively. In the crystal, neighbouring mol-ecules are connected via two inter-molecular hydrogen-bonding inter-actions (O-H⋯O and C-H⋯O) towards the carbonyl O atom with donor-acceptor distances of 2.824 (2) and 3.277 (3) Å, creating an inversion dimer. A non-classical C-H⋯Cl inter-action [3.564 (2) Å] and three C-H⋯π inter-actions, with C⋯π distances of 3.709 (3), 3.745 (2) and 3.628 (3) Å, connect the mol-ecules, forming a three-dimensional supra-molecular architecture in the solid state.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484743
·
Full text
The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octa-hedral iridium complex with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl...The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octa-hedral iridium complex with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso-thio-cyanate ligand bonded in an η(2)-fashion through the C and S atoms. The C atom is trans to the chloride ion and the S atom is responsible for a significant deviation from an ideal octa-hedral geometry. The geometric parameters for the metal-complexing phenyl isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484742
·
Full text
In the title compound, [Cu(C8H5N5O3)(C12H8N2)(H2O)]·3H2O, the Cu(II) cation is O,N,O'-chelated by the 2-amino-7-methyl-4-oxidopteridine-6-carboxyl-ate anion and N,N'-chelated by the 1,10-phenanthroline (phen) ligand. A w...In the title compound, [Cu(C8H5N5O3)(C12H8N2)(H2O)]·3H2O, the Cu(II) cation is O,N,O'-chelated by the 2-amino-7-methyl-4-oxidopteridine-6-carboxyl-ate anion and N,N'-chelated by the 1,10-phenanthroline (phen) ligand. A water mol-ecule further coordinates to the Cu(II) cation to complete the elongated distorted octa-hedral coordination geometry. In the mol-ecule, the pteridine ring system is essentially planar [maximum deviation = 0.055 (4) Å], and its mean plane is nearly perpendicular to the phen ring system [dihedral angle = 85.97 (3)°]. In the crystal, N-H⋯O, O-H⋯N and O-H⋯·O hydrogen bonds, as well as weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions, link the complex mol-ecules and lattice water mol-ecules into a three-dimensional supra-molecular architecture. Extensive π-π stacking between nearly parallel aromatic rings of adjacent mol-ecules are also observed, the centroid-to-centroid distances being 3.352 (2), 3.546 (3), 3.706 (3) and 3.744 (3) Å.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484741
·
Full text
The mol-ecules of the two isotypic title compounds, C25H24BrN3, (I), and C25H24FN3, (II), comprise a 2-imino-pyridine ring fused with a cyclo-octane ring. In (I), the cyclo-octane ring adopts a twisted chair-chair confor...The mol-ecules of the two isotypic title compounds, C25H24BrN3, (I), and C25H24FN3, (II), comprise a 2-imino-pyridine ring fused with a cyclo-octane ring. In (I), the cyclo-octane ring adopts a twisted chair-chair conformation, while in (II), this ring adopts a twisted boat-chair conformation. The dihedral angles between the planes of the pyridine ring and the bromo-benzene and phenyl rings are 80.14 (12) and 71.72 (13)°, respectively, in (I). The equivalent angles in (II) are 75.25 (8) and 68.34 (9)°, respectively. In both crystals, inversion dimers linked by pairs of C-H⋯N inter-actions generate R 2 (2)(14) loops, which are further connected by weak C-H⋯π inter-actions, generating (110) sheets.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484740
·
Full text
Diffraction data were taken from the contribution named 'β-dl-Me-thio-nine at 105 K' by Alagar et al. [Acta Cryst. (2005 ▶). E61, o1165-o1167]. Refinement of the coordinates of the three amino H atoms, previously constra...Diffraction data were taken from the contribution named 'β-dl-Me-thio-nine at 105 K' by Alagar et al. [Acta Cryst. (2005 ▶). E61, o1165-o1167]. Refinement of the coordinates of the three amino H atoms, previously constrained to an idealized geometry, shows that the amino group is in fact rotated 13.5° from the perfectly staggered orientation. This apparently modest change has a profound impact on the calculated hydrogen-bond geometries.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484739
·
Full text
Two forms, α and β, are known for the racemic amino acid dl-me-thio-nine, C5H11NO2S. The phase transition between them, taking place around 326 K, is associated with sliding at the central inter-faces of the hydro-phobic...Two forms, α and β, are known for the racemic amino acid dl-me-thio-nine, C5H11NO2S. The phase transition between them, taking place around 326 K, is associated with sliding at the central inter-faces of the hydro-phobic regions in the crystal, leaving the hydrogen-bonding pattern unperturbed. For the high-temperature α phase, only a structure of rather low quality has been available [R factor = 0.118, no H-atom coordinates; Taniguchi et al. (1980 ▶). Bull. Chem. Soc. Jpn, 53, 803-804]. We here present accurate structural data for this polymorph [R(F) = 0.049], which are compared with other related amino acid structures with similar properties. We report for the first time that the side chain of this phase has a minor disorder component [occupancy 0.0491 (18)] with a gauche+ rather than a gauche- conformation for the N-C-C-C group. In the crystal of the title compound, N-H⋯O hydrogen bonds link the mol-ecules into (100) sheets.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484738
·
Full text
In the title compound, [Fe(C10H15N2O2)Cl2]·2H2O, the Fe(III) ion is coordinated by two N and two O atoms of the tetra-dentate 2-{(2-hy-droxy-eth-yl)(pyridin-2-ylmeth-yl)amino}-ethano-late ligand and by two chloride anion...In the title compound, [Fe(C10H15N2O2)Cl2]·2H2O, the Fe(III) ion is coordinated by two N and two O atoms of the tetra-dentate 2-{(2-hy-droxy-eth-yl)(pyridin-2-ylmeth-yl)amino}-ethano-late ligand and by two chloride anions, resulting in a distorted octa-hedral coordination sphere. The average Fe-X (X = ligand N and O atoms) and Fe-Cl bond lengths are 2.10 and 2.32 Å, respectively. In the crystal, duplex O-H⋯O hydrogen bonds between the hydroxyl and eth-oxy groups of two neighbouring complexes give rise to a dimeric unit. The dimers are connected to the lattice water mol-ecules (one of which is equally disordered over two sets of sites) through O-H⋯Cl hydrogen bonds, forming undulating sheets parallel to (010). Weak C-H⋯Cl hydrogen bonds are also observed.
van Dijk T, Zant DW, Wolf R
… +2 more, Lammertsma K, Slootweg JC
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484737
·
Full text
In the title compound, (C11H14N)[AlCl4], the nitrilium (systematic name: 2,2-dimethyl-N-phenyl-propane-nitrilium) ion adopts a slightly distorted linear configuration [C-N C = 178.87 (16) and N C-C = 179.13 (17)°]. In th...In the title compound, (C11H14N)[AlCl4], the nitrilium (systematic name: 2,2-dimethyl-N-phenyl-propane-nitrilium) ion adopts a slightly distorted linear configuration [C-N C = 178.87 (16) and N C-C = 179.13 (17)°]. In the crystal, while there are no inter-molecular hydrogen bonds, pairs of nitrilium ions are linked through π-π inter-actions [inter-centroid distance = 3.8091 (13) Å].
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484736
·
Full text
The asymmetric unit of the title salt, C4H5FN3O(+)·C6H4NO3 (-), contains one 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidin-1-ium (5-fluoro-cytosinium, 5FC) cation and a 3-hy-droxy-picolinate (3HAP) anion. The 4-amino-5-f...The asymmetric unit of the title salt, C4H5FN3O(+)·C6H4NO3 (-), contains one 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidin-1-ium (5-fluoro-cytosinium, 5FC) cation and a 3-hy-droxy-picolinate (3HAP) anion. The 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidine mol-ecule is protonated at one of the pyrimidine N atoms. The typical intra-molecular N-H⋯F and O-H⋯O S(5) and S(6) hydrogen-bond ring motifs are observed in the cations and anions. The protonated N atom and 2-amine group of the 5FC cation inter-act with the 3HPA anion through a pair of nearly parallel N-H⋯O hydrogen bonds, forming a robust R 2 (2)(8) ring motif. The ions are further linked by N-H⋯N, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, generating R 2 (2)(7), R 3 (3)(12) and R 6 (5)(18) ring motifs, respectively, leading to supra-molecular wave-like sheets parallel to (010). The crystal structure is further stabilized by C-H⋯π inter-actions, generating a three-dimensional architecture.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484735
·
Full text
In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-bromo-phenyl ring is 89.29 (6)°. In the crystal, mol-ecules are linked i...In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-bromo-phenyl ring is 89.29 (6)°. In the crystal, mol-ecules are linked into a chain along the b-axis direction by C-H⋯π hydrogen bonds and C-Br⋯π [3.626 (1) Å] inter-actions.
Rajapakse A, Hillebrand R, Lewis SM
… +3 more, Parsons ZD, Barnes CL, Gates KS
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484734
·
Full text
The title compound, C9H8N2O, crystallized with four independent mol-ecules in the asymmetric unit. The four mol-ecules are linked via one O-H⋯N and two N-H⋯N hydrogen bonds, forming a tetra-mer-like unit. In the crystal,...The title compound, C9H8N2O, crystallized with four independent mol-ecules in the asymmetric unit. The four mol-ecules are linked via one O-H⋯N and two N-H⋯N hydrogen bonds, forming a tetra-mer-like unit. In the crystal, mol-ecules are further linked by O-H⋯N and N-H⋯O hydrogen bonds forming layers parallel to (001). These layers are linked via C-H⋯O hydrogen bonds and a number of weak C-H⋯π inter-actions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.