Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553036
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In the title compound [systematic name: cyano-(3-phen-oxy-phen-yl)methyl 2,2,3,3-tetra-methyl-cyclo-propane-carboxyl-ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cycl...In the title compound [systematic name: cyano-(3-phen-oxy-phen-yl)methyl 2,2,3,3-tetra-methyl-cyclo-propane-carboxyl-ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cyclo-propane ring plane and the carboxyl-ate group plane is 88.25 (11)°. The dihedral angle between the benzene and phenyl rings in the phen-oxy-benzyl group is 82.99 (4)°. In the crystal, C-H⋯N hydrogen bonds and weak C-H⋯π inter-actions link adjacent mol-ecules, forming loop chains along the b-axis direction.
Laskar P, Kuwamura N, Yoshinari N
… +1 more, Konno T
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553035
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In the title compound, C11H14N2O2S, the thia-zolidine ring has an envelope conformation with the C atom bonded to the carb-oxy-lic acid group at the flap. Two C atoms of the thia-zolidine ring adopt S conformations. In t...In the title compound, C11H14N2O2S, the thia-zolidine ring has an envelope conformation with the C atom bonded to the carb-oxy-lic acid group at the flap. Two C atoms of the thia-zolidine ring adopt S conformations. In the crystal, O-H⋯N hydrogen bonds between the amine and carb-oxy-lic acid groups construct a helical chain structure along the a-axis direction. The chains are further connected via weak C-H⋯π contacts, forming a layer parallel to the ac plane.
Amiri O, Rakib el M, Hannioui A
… +2 more, Saadi M, El Ammari L
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553034
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The mol-ecule of the title compound, C11H8N2, is approximately planar (r.m.s.deviation for all non-H atoms = 0.023 Å). The malono-nitrile C-C-C angle is 113.54 (13)°. In the crystal, mol-ecules stack head-to-tail along [...The mol-ecule of the title compound, C11H8N2, is approximately planar (r.m.s.deviation for all non-H atoms = 0.023 Å). The malono-nitrile C-C-C angle is 113.54 (13)°. In the crystal, mol-ecules stack head-to-tail along [010]. There are no significant inter-molecular inter-actions present.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553033
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In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene rin...In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by weak C-H⋯O hydrogen bonds, forming sheets parallel to (100), and enclosing R (3) 3(17) and R (3) 2(9) ring motifs.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553032
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The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linke...The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶). The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001]. O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553031
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The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synt...The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional inter-actions beyond van der Waals contacts are observed.
El Ghozlani M, Rakib el M, Gamouh A
… +2 more, Saadi M, El Ammari L
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553030
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In the title compound, C18H17N3O3, the dihedral angle between the planes of the indazole ring system [maximum deviation = 0.012 (1) Å] and the pyran-2,4-dione ring is 54.03 (6)°. An intra-molecular N-H⋯O hydrogen bond cl...In the title compound, C18H17N3O3, the dihedral angle between the planes of the indazole ring system [maximum deviation = 0.012 (1) Å] and the pyran-2,4-dione ring is 54.03 (6)°. An intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. The same H atom also participates in an inter-molecular N-H⋯O hydrogen bond, which generates an inversion dimer. The dimers are linked by weak C-H⋯O contacts, thereby forming a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553029
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In the title hydrate, C11H11NO6·H2O, the organic mol-ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intra-molecular O-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the benz...In the title hydrate, C11H11NO6·H2O, the organic mol-ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intra-molecular O-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the benzoic acid group participates in an O-H⋯O hydrogen bond to the water mol-ecule and accepts a similar bond from another water mol-ecule. The other -CO2H group forms a carb-oxy-lic acid inversion dimer, thereby forming an R 2 (2)(8) loop. These bonds, along with N-H⋯O and C-H⋯O inter-actions, generate a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553028
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The asymmetric unit of the title compound, C15H21N3OSi, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163 Å). The dihedral angles between the planes of the 1,2,3-triazo...The asymmetric unit of the title compound, C15H21N3OSi, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163 Å). The dihedral angles between the planes of the 1,2,3-triazole and 2,4-di-methyl-benzene rings are 27.0 (3) and 19.5 (3)°. In the crystal, mol-ecules are linked by very weak C-H⋯O and C-H⋯N hydrogen bonds to generate [100] chains. The chains are cross-linked by C-H⋯π inter-actions.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553027
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In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thia-z...In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thia-zole and benzene rings, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [001]. In addition, weak C-H⋯O hydrogen bonds link these chains, forming a two-dimensional network, containing R (4) 4(28) ring motifs parallel to (100).
Balaji J, John Francis Xavier J, Prabu S
… +1 more, Srinivasan P
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553026
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The title compound, C14H13ClN2O2S, crystallized in the enanti-omorphic defining hexa-gonal space group P61 [Flack parameter = -0.02 (7)]. The partially hydrated form of the same compound, crystallizing in the triclinic s...The title compound, C14H13ClN2O2S, crystallized in the enanti-omorphic defining hexa-gonal space group P61 [Flack parameter = -0.02 (7)]. The partially hydrated form of the same compound, crystallizing in the triclinic space group P-1, has been reported previously [Kia et al. (2009b). Acta Cryst. E65, o1119], as has the crystal structure of the bromo derivative, also crystallizing in the space group P-1 [Kia et al. (2009a). Acta Cryst. E65, o821]. The title mol-ecule is non-planar with the planes of the benzene rings being inclined to one another by 76.62 (13)°, and has an E conformation about the C=N bond. In the crystal, mol-ecules are linked via N-H⋯O hydrogen bonds forming 61 helical chains running along [001]. The chains are linked via C-H⋯O hydrogen bonds, C-H⋯π inter-actions and short Cl⋯O [3.015 (3) Å] inter-actions, forming a three-dimensional structure.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553025
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In the title salt, C11H13N2 (+)·PF6 (-), the dihedral angle between the planes of the imidazole and benzene rings is 84.72 (4)°. In the crystal, C-H⋯F inter-actions connect the cation and anion pairs into a three-dimensi...In the title salt, C11H13N2 (+)·PF6 (-), the dihedral angle between the planes of the imidazole and benzene rings is 84.72 (4)°. In the crystal, C-H⋯F inter-actions connect the cation and anion pairs into a three-dimensional network. Weak π-π inter-actions are observed between the imidazolium ring and the aromatic benzene ring of an adjacent mol-ecule with C⋯C and C⋯N distances ranging from 3.3714 (16) to 3.4389 (15) Å.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553024
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The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecular N-H⋯O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phen...The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecular N-H⋯O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phenyl, pyrrole and benzene rings. In the crystal, mol-ecules are connected by pairs of N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers which associate into ribbons running along the b axis through complementary C-H⋯O inter-actions.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553023
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In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction vi...In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553022
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The title compound [systematic name: 3β-hy-droxy-lup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type penta-cyclic triterpenoid,...The title compound [systematic name: 3β-hy-droxy-lup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type penta-cyclic triterpenoid, which was isolated from the traditional Chinese medicinal plant Syzygium jambos (L.) Alston. The dihedral angle between the planes of the carb-oxy-lic acid group and the olefinic group is 12.17 (18)°. The A/B, B/C, C/D and D/E ring junctions are all trans-fused. In the crystal, O-H⋯O hydrogen bonds involving the hy-droxy and carb-oxy-lic acid groups and the methanol solvent mol-ecule give rise to a two-dimensional network structure lying parallel to (001).
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553021
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The asymmetric unit of the title salt, [C22H20O2P]2 (+)[TeI6](2-), consists of one triphenyl(5-oxooxolan-3-yl)phosphanium cation and one half of a hexa-iodido-tellurate(IV) dianion. The Te atom is located at an inversion...The asymmetric unit of the title salt, [C22H20O2P]2 (+)[TeI6](2-), consists of one triphenyl(5-oxooxolan-3-yl)phosphanium cation and one half of a hexa-iodido-tellurate(IV) dianion. The Te atom is located at an inversion centre and is octa-hedrally coordinated by six I atoms. The Te-I bond lengths range from 2.9255 (9) to 2.9439 (10) Å. The I-Te-I angles between cis-iodide ligands are in the range 87.85 (3)-92.15 (3)°. In the crystal, the components are connected by C-H⋯I inter-actions. In the final refinement of the compound a void of 32 Å(3) was observed.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553020
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In the title compound, C25H36O6, the two central cyclo-hexane rings exhibit a chair conformation. The terminal cyclo-hexene and cyclo-pentane rings are in half-chair and envelope conformations (with the C atom bearing th...In the title compound, C25H36O6, the two central cyclo-hexane rings exhibit a chair conformation. The terminal cyclo-hexene and cyclo-pentane rings are in half-chair and envelope conformations (with the C atom bearing the methyl substit-uent as the flap), respectively. The methyl group of the butyrate chain is disordered over two orientations, with a refined occupancy ratio of 0.742 (6):0.258 (6). Intra-molecular O-H⋯O and C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds into chains running parallel to the a axis.
Shahid HA, Jahangir S, Shah SA
… +2 more, Zaki HM, Naz H
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553019
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In the title compound, C15H15N3O6, the dihedral angle between the planes of the benzene and imidazole rings is 34.93 (10)°. An intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, O-H⋯N hydrogen bonds link th...In the title compound, C15H15N3O6, the dihedral angle between the planes of the benzene and imidazole rings is 34.93 (10)°. An intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, O-H⋯N hydrogen bonds link the mol-ecules into chains parallel to the c axis.
Moreno-Fuquen R, Castillo JC, Abonia R
… +2 more, Ellena J, De Simone CA
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553018
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In the title thia-zolidine-4-one derivative, C20H21NO6S, the central thia-zolidine ring is essentially planar (r.m.s. deviation for all non-H atoms = 0.0287 Å) and forms a dihedral angle of 88.25 (5)° with the meth-oxy-s...In the title thia-zolidine-4-one derivative, C20H21NO6S, the central thia-zolidine ring is essentially planar (r.m.s. deviation for all non-H atoms = 0.0287 Å) and forms a dihedral angle of 88.25 (5)° with the meth-oxy-substituted benzene ring and 74.21 (4)° with the 1,3-benzodioxole ring. The heterocyclic ring (with two O atoms) fused to benzene ring adopts an envelope conformation with the non-ring-junction C atom as the flap. In the crystal, the mol-ecules are linked into chains along [001] through weak C-H⋯O inter-actions, forming R (4) 4(28) edge-fused rings.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Dec · PMID 25553017
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In the title compound, C18H17ClO2S, the dihedral angle between the planes of the benzo-furan ring [r.m.s. deviation = 0.013 (1) Å] and the 4-methyl-phenyl ring is 87.37 (5)°. In the crystal, mol-ecules are linked by C-H⋯...In the title compound, C18H17ClO2S, the dihedral angle between the planes of the benzo-furan ring [r.m.s. deviation = 0.013 (1) Å] and the 4-methyl-phenyl ring is 87.37 (5)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and π-π inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.525 (2) Å]. In addition, an S⋯S [3.6584 (9) Å] contact is observed.