Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484833
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In the asymmetric unit of the title compound, C19H23NO2S·H2O, there are two independent organic mol-ecules and two water mol-ecules. Both organic mol-ecules exist as the zwitterionic form. The dihedral angles between the...In the asymmetric unit of the title compound, C19H23NO2S·H2O, there are two independent organic mol-ecules and two water mol-ecules. Both organic mol-ecules exist as the zwitterionic form. The dihedral angles between the planes of the rings in the organic mol-ecules are 86.84 (10) and 88.77 (11)°. An intramolecular N-H⋯S hydrogen bond occurs. In the crystal, organic and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, generating a tape structure running along the b-axis direction.
Low ML, Ravoof TB, Tahir MI
… +2 more, Crouse KA, Tiekink ER
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484832
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In the title salt of an S-substituted di-thio-carbazate, C16H16N3S2 (+)·Cl(-), the dihedral angles between the almost planar (r.m.s deviation = 0.005 Å) central CN2S2 residue and the terminal pyridinium and phenyl rings...In the title salt of an S-substituted di-thio-carbazate, C16H16N3S2 (+)·Cl(-), the dihedral angles between the almost planar (r.m.s deviation = 0.005 Å) central CN2S2 residue and the terminal pyridinium and phenyl rings are 80.09 (11) and 3.82 (11)°, respectively, indicating the cation has an L-shape; the amine H and thione S atoms are syn. The conformation about each of the imine [1.376 (3) Å] and ethene [1.333 (4) Å] bonds is E. The shortened C-C bond [1.444 (4) Å] linking the double bonds is consistent with conjugation in this part of the mol-ecule. In the crystal, supra-molecular layers with a jagged topology are formed by charged-assisted amine-H⋯Cl(-) and pyridinium-N(+)-H⋯Cl(-) hydrogen bonds. The layers stack along the a axis with no specific directional inter-actions between them.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484831
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In the title compound, C10H10N2O6·H2O, the carb-oxy-lic acid group and the nitro group are essentially coplanar with the benzene ring [maximum deviation = 0.0264 (9) Å], while the amide group is oriented at a dihedral an...In the title compound, C10H10N2O6·H2O, the carb-oxy-lic acid group and the nitro group are essentially coplanar with the benzene ring [maximum deviation = 0.0264 (9) Å], while the amide group is oriented at a dihedral angle of 9.22 (5)° with respect to the benzene ring. In the crystal, classical O-H⋯O and N-H⋯O hydrogen bonds and weak C-H⋯O inter-actions link the organic mol-ecules and water mol-ecules of crystallization into a three-dimensional supra-molecular architecture.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484830
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In the title mol-ecule, C20H22N2O4S, the pyrimidine ring is in a flattened half-chair conformation and the 3-meth-oxyphenyl substituent is in an axial arrangement. The thia-zole ring forms a dihedral angle of 81.3 (1)° w...In the title mol-ecule, C20H22N2O4S, the pyrimidine ring is in a flattened half-chair conformation and the 3-meth-oxyphenyl substituent is in an axial arrangement. The thia-zole ring forms a dihedral angle of 81.3 (1)° with the benzene ring. In the crystal, weak C-H⋯S inter-actions link mol-ecules into chains along [001]. In addition, there are π-π inter-actions between inversion-related thia-zole rings with a centroid-centroid distance of 3.529 (2) Å. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.52 (3):0.48 (2).
Vasanthi R, Reuben Jonathan D, Elizhlarasi KS
… +2 more, Revathi BK, Usha G
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484829
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In the title compound, C17H16O4, the dihedral angle between the benzene rings is 21.22 (1)° and the mean plane of the prop-2-en-1-one group makes dihedral angles of 10.60 (1) and 11.28 (1)°, respectively, with those of t...In the title compound, C17H16O4, the dihedral angle between the benzene rings is 21.22 (1)° and the mean plane of the prop-2-en-1-one group makes dihedral angles of 10.60 (1) and 11.28 (1)°, respectively, with those of the hy-droxy-phenyl and eth-oxy-phenyl rings. The eth-oxy substituent forms a dihedral angle of 88.79 (2)° with the the prop-2-en-1-one group, which is found to be slightly twisted. In the crystal, phenolic O-H⋯O hydrogen bonds to the carbonyl O atom form a two-dimensional supra-molecular network structure lying parallel to (010).
Martins LJ, Simoni Dde A, Aparicio R
… +1 more, Coelho F
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484828
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The title compound, C18H17NO5, was prepared by a synthetic strategy based on the Heck reaction from Morita-Baylis-Hillman adducts. The five-membered ring adopts a slightly twisted conformation on the Ca-Cm (a = aromatic...The title compound, C18H17NO5, was prepared by a synthetic strategy based on the Heck reaction from Morita-Baylis-Hillman adducts. The five-membered ring adopts a slightly twisted conformation on the Ca-Cm (a = aromatic and m = methyl-ene) bond. The dihedral angle between the five-membered ring and the spiro aromatic ring is 89.35 (7)°; that between the five-membered ring and the 4-meth-oxy-benzene ring is 4.65 (7)°. Two short intra-molecular C-H⋯O contacts occur. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds to generate a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484827
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In the title compound, C11H11N3O3S·3H2O, the non-H atoms of the main mol-ecule are approximately planar, with an r.m.s. deviation of 0.030 Å. There is a bifurcated intra-molecular N-H⋯(O,S) hydrogen bond present forming...In the title compound, C11H11N3O3S·3H2O, the non-H atoms of the main mol-ecule are approximately planar, with an r.m.s. deviation of 0.030 Å. There is a bifurcated intra-molecular N-H⋯(O,S) hydrogen bond present forming S(6) and S(5) ring motifs. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the molecules into a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484826
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In the title mol-ecular salt, C22H22O2P(+)·PF6 (-), the side chain of the cation adopts an anti-gauche conformation [P-C-C-C and C-C-C-C torsion angles = -179.11 (10) and -77.18 (16)°, respectively]. In the crystal, the...In the title mol-ecular salt, C22H22O2P(+)·PF6 (-), the side chain of the cation adopts an anti-gauche conformation [P-C-C-C and C-C-C-C torsion angles = -179.11 (10) and -77.18 (16)°, respectively]. In the crystal, the cations are linked into carb-oxy-lic acid inversion dimers by pairs of O-H⋯O hydrogen bonds. Weak C-H⋯F and C-H⋯(F,F) hydrogen bonds connect the components into a three-dimensional network, but there are no aromatic π-π stacking inter-actions.
García-Merinos JP, López Y, González-Campos JB
… +3 more, Aviña-Verduzco JA, Del Río RE, Santillan R
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484825
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In the title compound, C14H10ClNO2, obtained by the condensation of 4-chloro-aniline and piperonal, the five-membered ring is almost planar (r.m.s. deviation = 0.023 Å) and the dihedral angle between the aromatic rings i...In the title compound, C14H10ClNO2, obtained by the condensation of 4-chloro-aniline and piperonal, the five-membered ring is almost planar (r.m.s. deviation = 0.023 Å) and the dihedral angle between the aromatic rings is 43.22 (14)°. In the crystal, a short O⋯Cl contact of 3.173 (2) Å is observed. The mol-ecules are arranged into corrugated (010) layers.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484824
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The title solvated salt, C29H41N2 (+)·Br(-)·2CH2Cl2 was obtained from the reaction of the Arduengo-type carbene 1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3-dihydro-4,5-dimethyl-2H-imidazol-2-ylidene with Si2Br6 in di-chloro-m...The title solvated salt, C29H41N2 (+)·Br(-)·2CH2Cl2 was obtained from the reaction of the Arduengo-type carbene 1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3-dihydro-4,5-dimethyl-2H-imidazol-2-ylidene with Si2Br6 in di-chloro-methane. The complete cation is generated by a crystallographic mirror plane and the dihedral angle between the five-membered ring and the benzene ring is 89.8 (6)°; the dihedral angle between the benzene rings is 40.7 (2)°. The anion also lies on the mirror plane and both di-chloro-methane mol-ecules are disordered across the mirror plane over two equally occupied orientations. In the crystal, the cations are linked to the anions via C-H⋯Br hydrogen bonds.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484823
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In the structure of the title mol-ecular salt, C10H18N2 (2+)·2NO3 (-), the dinitrate salt of 4-(N,N-di-ethyl-amino)-aniline, the two ethyl groups lie almost perpendicular to the plane of the benzene ring [the ring-to-eth...In the structure of the title mol-ecular salt, C10H18N2 (2+)·2NO3 (-), the dinitrate salt of 4-(N,N-di-ethyl-amino)-aniline, the two ethyl groups lie almost perpendicular to the plane of the benzene ring [the ring-to-ethyl C-C-N-C torsion angles are -59.5 (2) and 67.5 (3)°]. The aminium groups of the cation form inter-species N-H⋯O hydrogen bonds with the nitro O-atom acceptors of both anions, giving rise to chain substructures lying along c. The chains are linked via further N-H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (010). These sheets are linked by C-H⋯O hydrogen bonds, forming a three-dimensional structure.
Elaatiaoui A, Koudad M, Saddik R
… +2 more, Benchat N, El Ammari L
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484822
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In the title compound, C9H10N2O, the imidazo[1,2-a]pyridine moiety is approximately planar (r.m.s. deviation = 0.024 Å). The methanol group is nearly perpendicular to its mean plane as indicated by the C-C-C-O and N-C-C-...In the title compound, C9H10N2O, the imidazo[1,2-a]pyridine moiety is approximately planar (r.m.s. deviation = 0.024 Å). The methanol group is nearly perpendicular to its mean plane as indicated by the C-C-C-O and N-C-C-O torsion angles of 80.04 (16) and -96.30 (17)°, respectively. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming inversion dimers with an R (2) 2(10) ring motif. The dimers are liked via C-H⋯O hydrogen bonds, enclosing R (2) 2(10) ring motifs and forming ribbons along [201]. The ribbons are linked via a number of π-π inter-actions [centroid-centroid distances vary from 3.4819 (8) to 3.7212 (8) Å], forming a three-dimensional structure.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484821
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In the title mol-ecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluoro-phenyl group is in the axial position. The thia-zole ring (r.m.s. deviation = 0.0252 Å) forms dihedral angles of...In the title mol-ecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluoro-phenyl group is in the axial position. The thia-zole ring (r.m.s. deviation = 0.0252 Å) forms dihedral angles of 84.8 (7) and 9.6 (7)° with the 3-fluoro-substituted and 4-fluoro-substituted benzene rings, respectively. In the crystal, weak C-H⋯F and C-H⋯O hydrogen bonds connect mol-ecules, forming zigzag chains along the b axis. In addition π-π stacking inter-actions with a centroid-centroid distance of 3.7633 (9) Å connect these chains into ladders via inversion-related 4-fluoro-phenyl groups.
Bharanidharan S, Saleem H, Gunasekaran B
… +2 more, Padusha MS, Suresh M
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484820
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In the title compound, C14H14Cl2N2O3, the chloro-phenyl ring makes a dihedral angle of 87.08 (9)° with the tetra-hydro-pyrimidine ring. There is a short intra-molecular C-H⋯O contact present. In the crystal, mol-ecules a...In the title compound, C14H14Cl2N2O3, the chloro-phenyl ring makes a dihedral angle of 87.08 (9)° with the tetra-hydro-pyrimidine ring. There is a short intra-molecular C-H⋯O contact present. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R (2) 2(8) ring motif. The dimers are linked via a second pair of N-H⋯O hydrogen bonds, this time enclosing an R (4) 4(20) ring motif, forming ribbons along [100]. The ribbons are linked via C-H⋯O hydrogen bonds, forming sheets lying parallel to (001). The terminal ethyl group is disordered over two positions with an occupancy ratio of 0.654 (17):0.346 (17).
Mathlouthi M, Janzen DE, Rzaigui M
… +1 more, Smirani Sta W
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484819
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The crystal structure of the title salt, C8H12N(+)·C4H3O4 (-), consists of a 2,5-di-methyl-anilinium cation and an hydrogen maleate anion. In the anion, a strong intra-molecular O-H⋯O hydrogen bond is observed, leading t...The crystal structure of the title salt, C8H12N(+)·C4H3O4 (-), consists of a 2,5-di-methyl-anilinium cation and an hydrogen maleate anion. In the anion, a strong intra-molecular O-H⋯O hydrogen bond is observed, leading to an S(7) graph-set motif. In the crystal, the cations and anions pack in alternating layers parallel to (001). The ammonium group undergoes inter-molecular N-H⋯O hydrogen-bonding inter-actions with the O atoms of three different hydrogen maleate anions. This results in the formation of ribbons extending parallel to [010] with hydrogen-bonding motifs of the types R (4) 4(12) and R (4) 4(18).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484818
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The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013 (1) for A and 0.009 (1) Å fo...The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013 (1) for A and 0.009 (1) Å for B] and the 2-methyl-phenyl ring is 83.88 (5) for A and 86.94 (5)° for B. In the crystal, the B mol-ecules are linked into a chain along the b-axis direction by C-H⋯O hydrogen bonds. The A mol-ecules are connected on either side of this chain by further C-H⋯O hydrogen bonds. These chains are linked via C-H⋯π inter-actions, forming sheets parallel to (100). There are also very weak π-π inter-actions present [centroid-centroid distance = 3.925 (11) Å] involvingthe 2-methyl-phenyl rings of neighbouring A and B mol-ecules.
Asegbeloyin JN, Ujam OT, Ngige CM
… +2 more, Onwukeme VI, Groutso T
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484817
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In the title compound, C14H14N2O5S, the mol-ecule exists in the enamine (C=C-NH) tautomeric form. The hydrazone fragment derived from the 3-acetyl-4-hy-droxy-6-methyl-2H-pyran-2-one moiety is approximately planar, with a...In the title compound, C14H14N2O5S, the mol-ecule exists in the enamine (C=C-NH) tautomeric form. The hydrazone fragment derived from the 3-acetyl-4-hy-droxy-6-methyl-2H-pyran-2-one moiety is approximately planar, with a maximum deviation of 0.1291 (11) Å for the N atom bound to the S atom of the benzensulfono-hydrazide group. The latter adopts a gauche conformation relative to the hydrazone N-N bond, with an N-N-S angle of 113.54 (10)°. There is an intra-molecular N-H⋯O=C hydrogen bond that stabilizes the tautomeric form. In the crystal, mol-ecules are linked by N-H⋯O=C hydrogen bonds into chains extending parallel to [100].
Halasangi BM, Badami PS, Patil SA
… +1 more, Anil Kumar GN
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484816
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In the title mol-ecule, C17H12N4OS, the thia-zole ring forms a dihedral angle of 10.8 (2)° with the phenyl ring and an angle of 3.1 (3)° with the indole ring system [which has a maximum deviation of 0.035 (2) Å]. The dih...In the title mol-ecule, C17H12N4OS, the thia-zole ring forms a dihedral angle of 10.8 (2)° with the phenyl ring and an angle of 3.1 (3)° with the indole ring system [which has a maximum deviation of 0.035 (2) Å]. The dihedral angle between the planes of the phenyl ring and the indole ring system is 11.5 (1)°. An intra-molecular N-H⋯O hydrogen bond is observed. In the crystal, pairs of N-H⋯O hydrogen bonds form inversion dimers with an R (2) 2(8) graph-set motif.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484815
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In the title compound, C16H17NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 350.2°. The dihedral angle between the planes of the aromatic rings is 47.74 (10)°. In the...In the title compound, C16H17NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 350.2°. The dihedral angle between the planes of the aromatic rings is 47.74 (10)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds to generate [010] chains.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484814
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In the title hydrated mol-ecular salt, C4H12N(+)·C2HO4 (-)·0.5H2O, the O atom of the water mol-ecule lies on a crystallographic twofold axis. The dihedral angle between the CO2 and CO2H planes of the anion is 18.47 (8)°....In the title hydrated mol-ecular salt, C4H12N(+)·C2HO4 (-)·0.5H2O, the O atom of the water mol-ecule lies on a crystallographic twofold axis. The dihedral angle between the CO2 and CO2H planes of the anion is 18.47 (8)°. In the crystal, the anions are connected to each other by strong near-linear O-H⋯O hydrogen bonds. The water mol-ecules are located between the chains of anions and iso-butyl-amine cations; their O atoms participate as donors and acceptors, respectively, in O-H⋯O and N-H⋯O hydrogen bonds, which form channels (dimensions = 4.615 and 3.387 Å) arranged parallel to [010].