Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553056
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In the title compound, C9H15NO2, the piperidine ring exhibits a chair conformation. The butane-dione subunit exhibits a conformation with the ketone C atom in an eclipsed position with respect to the amide carbonyl group...In the title compound, C9H15NO2, the piperidine ring exhibits a chair conformation. The butane-dione subunit exhibits a conformation with the ketone C atom in an eclipsed position with respect to the amide carbonyl group. In the crystal, a two-dimensional layered arrangement is formed by hydrogen bonds of the C-H⋯O type between the methyl group and the exocyclic methyl-ene unit as donor sites and the amide carbonyl O atom as the acceptor of a bifurcated hydrogen bond. These layers are oriented parallel to the ab plane.
Nadendla EK, Jagadeesan G, Kannan D
… +2 more, Bakthadoss M, Gunasekaran K
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553055
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In the title compound, C35H31N3O5S, the piperidine ring adopts an envelope conformation, with the methine C atom as the flap, and the pyran ring adopts a sofa conformation. The mean planes of these two rings are almost n...In the title compound, C35H31N3O5S, the piperidine ring adopts an envelope conformation, with the methine C atom as the flap, and the pyran ring adopts a sofa conformation. The mean planes of these two rings are almost normal to one another, making a dihedral angle of 85.96 (5)°. The two phenyl rings, one attached to the pyrazole ring and the other to the pyran ring, are inclined to one another by 65.41 (11)°. They are inclined to the mean planes of the rings to which they are attached by 12.59 (11) and 70.09 (9)°, respectively. There is an intra-molecular C-H⋯π inter-action involving the tosyl-ate methyl group and the phenyl ring attached to the pyrazole ring. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming ribbons parallel to (10-2). The ribbons are linked by slipped parallel π-π inter-actions involving inversion-related pyrazole rings [inter-centroid distance = 3.672 (2) Å], forming slabs parallel to (001). A preliminary report of this structure has been published [Bakthadoss et al. (2014 ▶). Eur. J. Org. Chem. pp. 1505-1513].
Sharmila N, Sundar TV, Yasodha A
… +2 more, Puratchikody A, Sridhar B
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553054
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The title mol-ecular salt, C13H15N2 (+)·Br(-), crystallized with two independent ion pairs (A and B) in the asymmetric unit. In the cations, the planes of the pyridine and benzene rings are inclined to one another by 79....The title mol-ecular salt, C13H15N2 (+)·Br(-), crystallized with two independent ion pairs (A and B) in the asymmetric unit. In the cations, the planes of the pyridine and benzene rings are inclined to one another by 79.32 (8) and 82.30 (10)° in ion pairs A and B, respectively. In the crystal, the anions and cations are connected by N-H⋯Br hydrogen bonds, forming a centrosymmetric tetra-mer-like unit enclosing an R 8 (4)(16) ring motif. These units are linked via C-H⋯Br hydrogen bonds, forming a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553053
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In the title compound, C20H17NO3, the methyl-idene-cyclo-hexa-2,4-dienone moiety is approximately planar [maximum deviation = 0.0615 (10) Å] and is oriented at diherdral angles of 69.60 (7) and 1.69 (9)° to the phenyl an...In the title compound, C20H17NO3, the methyl-idene-cyclo-hexa-2,4-dienone moiety is approximately planar [maximum deviation = 0.0615 (10) Å] and is oriented at diherdral angles of 69.60 (7) and 1.69 (9)° to the phenyl and hy-droxy-benzene rings, respectively. The amino group links with the carbonyl O atom via an intra-molecular N-H⋯O hydrogen bond, forming an S(6) ring motif. In the crystal, the mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional supra-molecular architecture.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553052
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The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of...The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553051
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The title compound, C26H21O3P, was obtained as by-product due to the hydrolysis of the desired tosyl-ated compound. The dihedral angles between the three aromatic rings attached to the P atom lie in the range 78.1 (1)-87...The title compound, C26H21O3P, was obtained as by-product due to the hydrolysis of the desired tosyl-ated compound. The dihedral angles between the three aromatic rings attached to the P atom lie in the range 78.1 (1)-87.6 (1)°. The hy-droxy-methyl group is disordered between two conformations in a 0.719 (9):0.281 (9) ratio. The hy-droxy H atom is not involved in inter-molecular inter-actions, while the hy-droxy O atom serves as a donor for weak C-H⋯O hydrogen bonds, which link the mol-ecules into chains propagating in [0-11].
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553050
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In the title mol-ecule, C13H14N2O2, the dihedral angle between the pyrazole and benzene ring mean planes is 76.06 (11)°, and the conformation of the ethyl side chain is anti [C-O-C-C = -175.4 (3)°]. In the crystal, the o...In the title mol-ecule, C13H14N2O2, the dihedral angle between the pyrazole and benzene ring mean planes is 76.06 (11)°, and the conformation of the ethyl side chain is anti [C-O-C-C = -175.4 (3)°]. In the crystal, the only directional inter-actions are very weak C-H ⋯π inter-actions involving both the pyrazole and benzene rings, leading to the formation of a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553049
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The title compound, C20H42O3S2Si, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. They consist of syn,anti,anti-stereo-tetrads with a 1,3-di-thiane motif and a primary alcohol protected as...The title compound, C20H42O3S2Si, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. They consist of syn,anti,anti-stereo-tetrads with a 1,3-di-thiane motif and a primary alcohol protected as the triisopropyl silyl ether. The 1,3-di-thiane ring adopts a chair conformation, while the rest of each mol-ecule displays a common zigzag conformation. There is an intra-molecular O-H⋯O hydrogen bond in each mol-ecule. In the crystal, the A and B mol-ecules are linked via O-H⋯O hydrogen bonds, forming -A-B-A--B-- chains along [010]. The absolute structure was determined by resonant scattering (anomalous scattering) [Flack parameter = 0.035 (8)].
Stalindurai K, Ramalingan C, Sridhar B
… +1 more, Selvanayagam S
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553048
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In the title carbazole derivative, C32H32N2, the mol-ecule resides on a crystallographic twofold axis, which runs through the central C-C bond. The carbazole ring system is almost planar, with a maximum deviation of 0.04...In the title carbazole derivative, C32H32N2, the mol-ecule resides on a crystallographic twofold axis, which runs through the central C-C bond. The carbazole ring system is almost planar, with a maximum deviation of 0.041 (1) Å for one of the ring-junction C atoms. The crystal packing is stabilized by C-H⋯π inter-actions only, which form a C(7) chain-like arrangement along [110] in the unit cell.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553047
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In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo-benzene rings are 11.02 (11) and 13.20 (12)°. The butyl side chain adopts a gauche conformation [C-C-C-C...In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo-benzene rings are 11.02 (11) and 13.20 (12)°. The butyl side chain adopts a gauche conformation [C-C-C-C = -67.4 (4)°]. In the crystal, weak aromatic π-π stacking is observed between the pyrimidine ring and one of the benzene rings [centroid-centroid separation = 3.6718 (17) Å].
El Fal M, Ramli Y, Essassi el M
… +2 more, Saadi M, El Ammari L
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553046
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In the title compound, C7H8N4S, the non-H atoms of the pyrazolo-[3,4-d]pyrimidine ring system and the methyl-sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked via a number of π-...In the title compound, C7H8N4S, the non-H atoms of the pyrazolo-[3,4-d]pyrimidine ring system and the methyl-sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked via a number of π-π inter-actions [centroid-centroid distances vary from 3.452 (7) to 3.6062 (8) Å], forming a three-dimensional structure.
Sowmya NS, Sampathkrishnan S, Sudhahar S
… +2 more, Kumar RM, Chakkaravarthi G
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553045
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In the title hydrated mol-ecular salt, C8H12N(+)·C6H4NO3 (-)·H2O, the conformation of the side chain in the cation is anti [C-C-C-N = 179.62 (12)°] and the dihedral angle between the aromatic ring and the nitro group in...In the title hydrated mol-ecular salt, C8H12N(+)·C6H4NO3 (-)·H2O, the conformation of the side chain in the cation is anti [C-C-C-N = 179.62 (12)°] and the dihedral angle between the aromatic ring and the nitro group in the anion is 3.34 (11)°. In the crystal, the components are linked by O-H⋯O and N-H⋯O hydrogen bonds, generating (10-1) sheets, which feature R 4 (4)(21) loops. The sheets inter-act by weak aromatic π-π stacking inter-actions [centroid-centroid distance = 3.896 (3) Å], forming a three-dimensional network.
El-Hiti GA, Smith K, Hegazy AS
… +2 more, Alshammari MB, Kariuki BM
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553044
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The title compound, C9H8N2O, is almost planar, with the C atom of the meth-oxy group deviating from the mean plane of the quinazoline ring system (r.m.s. deviation = 0.011 Å) by 0.068 (4) Å. In the crystal, mol-ecules fo...The title compound, C9H8N2O, is almost planar, with the C atom of the meth-oxy group deviating from the mean plane of the quinazoline ring system (r.m.s. deviation = 0.011 Å) by 0.068 (4) Å. In the crystal, mol-ecules form π-π stacks parallel to the b-axis direction [centroid-centroid separation = 3.5140 (18) Å], leading to a herringbone packing arrangement.
Matsumoto K, Kannami M, Fuyuhiro A
… +1 more, Oda M
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553043
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A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ▶). Tetra-hedron Lett. 44, 2861-2864] in the monoclinic space group C2/c and refined...A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ▶). Tetra-hedron Lett. 44, 2861-2864] in the monoclinic space group C2/c and refined to R = 0.050. Now the crystal structure of a tetra-gonal polymorph (space group P-421 c) has been solved and refined to R = 0.036. In the crystal, there are no strong inter-molecular inter-actions. Reflecting the high symmetry of the mol-ecular structure, the asymmetric unit is a quarter of the mol-ecule, and the mol-ecule exhibits S4 symmetry along the c axis in the crystal.
Martins LJ, Simoni Dde A, Aparicio R
… +1 more, Coelho F
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553042
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The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activi...The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47 (5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553041
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The mol-ecule of the title compound, C40H42Ge4, lies with its central Ge-Ge bond on an inversion centre giving rise to a zigzag backbone of four tetra-hedrally coordinated Ge atoms. The symmetrically independent Ge-Ge bo...The mol-ecule of the title compound, C40H42Ge4, lies with its central Ge-Ge bond on an inversion centre giving rise to a zigzag backbone of four tetra-hedrally coordinated Ge atoms. The symmetrically independent Ge-Ge bonds are slightly shorter than in other organo-tetra-germanes whereas the Ge-CPh (Ph = phen-yl) and Ge-CMe (Me = meth-yl) distances have their usual values. In the crystal, (010) layers of Ph6Me4Ge4 mol-ecules with a parallel orientation of the Ge4 backbone exist, held together by van der Waals forces only. Main bond lengths in organo-substituted oligogermanes are compared.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553040
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The asymmetric unit of the title compound, C6H5Cl2NO2S, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the non-H atoms = 0.067 Å). Atoms attached to the pendent Csp (3)-S bond are arranged in...The asymmetric unit of the title compound, C6H5Cl2NO2S, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the non-H atoms = 0.067 Å). Atoms attached to the pendent Csp (3)-S bond are arranged in a staggered conformation with one of the Cl atoms anti to the C atom in the aromatic ring [C-S-C-Cl torsion angles = 178.41 (11) and -176.70 (13)°]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O hydrogen bonds, generating a three-dimensional network, and weak aromatic π-π stacking is also observed [centroid-centroid separation = 3.8902 (17) Å].
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553039
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In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a...In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010]. In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553038
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In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia-zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a...In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia-zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a dihedral angle of 58.52 (7)° with the chromene ring system. The chromene ring system is inclined at angles of 58.3 (1) and 55.39 (9)° with respect to the two chloro-phenyl rings. The two chloro-phenyl rings show significant deviation from coplanarity, with a dihedral angle between them of 47.69 (8)°. The crystal structure features C-H⋯Cl inter-actions extending in (100) and propagating along the a-axis direction and weak π-π inter-actions [centroid-centroid separation = 3.867 (2) Å].
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553037
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The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl-idene-amino-oxy)ethyl (R)-2-[4-(6-chloro-quin-oxalin-2-yl-oxy)phen-oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol-ecul...The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl-idene-amino-oxy)ethyl (R)-2-[4-(6-chloro-quin-oxalin-2-yl-oxy)phen-oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol-ecules in which the dihedral angles between the phenyl ring and the quinoxaline ring plane are 75.93 (7) and 82.77 (8)°. The crystal structure features C-H⋯O, C-H⋯N, and C-H⋯Cl hydrogen bonds, as well as weak π-π inter-actions [ring-centroid separation = 3.782 (2) and 3.5952 (19) Å], resulting in a three-dimensional architecture.