Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484813
·
Full text
In the title compound, C20H17NO, the dihedral angle between the mean planes of the 4-meth-oxy-phenyl ring and the naphthalene ring is 69.50 (7)°. The meth-oxy group is almost coplanar with the benzene ring to which it is...In the title compound, C20H17NO, the dihedral angle between the mean planes of the 4-meth-oxy-phenyl ring and the naphthalene ring is 69.50 (7)°. The meth-oxy group is almost coplanar with the benzene ring to which it is connected [Cb-Cb-Om-Cm torsion angle of -7.9 (2)°; b = benzene and m = meth-oxy] and the imine group displays a C-C-N=C torsion angle is -57.2 (2)°. The imine (C=N) group has an E conformation. In the crystal, weak π-π inter-actions between the benzene rings [centroid-centroid distance = 3.7781 (10) Å] are observed.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484812
·
Full text
In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-c...In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl rings is 79.34 (9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45 (19)°. In the crystal, pairs of C-H⋯N hydrogen bonds link adjacent mol-ecules, forming dimers with R 2 (2)(6) loops. In addition, the dimers are linked by C-H⋯O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566 (17):0.434 (17).
Shreevidhyaa Suressh V, Sathya S, Akila A
… +2 more, Ponnuswamy S, Usha G
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484811
·
Full text
In the title compound, C24H29NO3, the aza-bicycle contains two six-membered rings, viz. a cyclo-hexane ring and a piperidine ring. The first adopts a chair conformation and the second a half-chair conformation. The dihed...In the title compound, C24H29NO3, the aza-bicycle contains two six-membered rings, viz. a cyclo-hexane ring and a piperidine ring. The first adopts a chair conformation and the second a half-chair conformation. The dihedral angle between their mean planes is 86.21 (13)°, indicating that they are almost perpendicular to one another. The dihedral angle between the planes of the 4-meth-oxy-phenyl rings is 17.51 (13)°, and they make dihedral angles of 81.9 (3) and 81.3 (3)° with the ethan-1-one group. In the crystal, mol-ecules are linked by C-H⋯π inter-actions forming chains along [10-1].
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484810
·
Full text
In the title mol-ecular salt, C12H12N2 (2+)·2C7H5O5S(-), the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the...In the title mol-ecular salt, C12H12N2 (2+)·2C7H5O5S(-), the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the planes of the carb-oxy-lic acid group and the benzene ring is 12.41 (11)°. In the crystal, the anions are linked into inversion dimers by pairs of O-H⋯O hydrogen bonds, which generate R 2 (2)(16) loops. The dications link the anion dimers into [10-2] chains via N-H⋯O hydrogen bonds.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484809
·
Full text
In the title compound, C15H10FIO2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 3-fluoro-phenyl ring is 29.63 (7)°. In the crystal, mol-ecules are linked...In the title compound, C15H10FIO2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 3-fluoro-phenyl ring is 29.63 (7)°. In the crystal, mol-ecules are linked into inversion dimers along the b-axis direction by two different pairs of C-H⋯O hydrogen bonds and I⋯O [3.228 (1) Å] contacts.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484808
·
Full text
In the title compound, C15H10F2O2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (1) Å] and the 3-fluoro-phenyl ring is 26.60 (5)°. In the crystal, mol-ecules are linked...In the title compound, C15H10F2O2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (1) Å] and the 3-fluoro-phenyl ring is 26.60 (5)°. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯F hydrogen bonds, and by π-π inter-actions between the benzo-furan rings of inversion-related mol-ecules [centroid(benzene)-centroid(furan) distance = 3.819 (2) Å], forming a three-dimensional network.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484807
·
Full text
In the title compound, C10H9N3O3S, the five-membered ring adopts a slightly twisted conformation about the Cm-S (m = methyl-ene) bond. The dihedral angle between this ring and the benzene ring is 7.99 (9)°. A bifurcated...In the title compound, C10H9N3O3S, the five-membered ring adopts a slightly twisted conformation about the Cm-S (m = methyl-ene) bond. The dihedral angle between this ring and the benzene ring is 7.99 (9)°. A bifurcated intra-molecular N-H⋯(O,S) hydrogen bond helps to establish the near planar conformation of the mol-ecule. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds to generate (001) sheets.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484806
·
Full text
Sydnones are a class of mesoionic compounds containing a five-membered heterocyclic ring. In general, sydnone com-pounds are synthesized with an aromatic substutuent at the N(3) position. This feature, adds to the stabil...Sydnones are a class of mesoionic compounds containing a five-membered heterocyclic ring. In general, sydnone com-pounds are synthesized with an aromatic substutuent at the N(3) position. This feature, adds to the stability of the heterocyclic ring. In the title compound {systematic name: 4-(2-bromo-propano-yl)-3-phenyl-1,2,3λ(5)-oxa-diazol-3-ylium-5-olate}, C11H9BrN2O3, the aromatic substitutent is an unsubstituted phenyl ring. The sydnone ring is almost planar, with a maximum deviation from the mean plane of 0.023 (1) Å, but is not coplanar with the phenyl ring, having a dihedral angle of 40.93 (8)°. The carbonyl side chain is twisted relative to the syndone ring by 15.8 (2)°. The mol-ecules are packed in the unit cell as pairs related by an inversion center at (1, 0, 1/2). The pairs inter-act via π-stacking, with the distance separating the centroids being 3.824 (1) Å. The Br atom has two contacts, one to an N atom in a neighboring asymmetric unit with a distance of 3.346 (2) Å (the sum of the van der Waals radii is 3.40 Å) and a second to an H atom with a distance of 3.03 Å. The contact with the H atom is perpendicular (C-Br⋯H = 98.60°) to the C-Br bond, and that to the N atom is linear [C-Br⋯N = 169.10 (5)°] to the C-Br bond. The O atom of the sydnone ring is involved in two hydrogen bonds, one intra-molecular with a donor-acceptor distance of 3.1486 (19) Å and a second that is inter-molecular, with a phenyl H atom as the donor and has a donor-acceptor distance of 3.346 (2) Å.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484805
·
Full text
The title compound C15H20O2S, was identified as a product of di-allyl-ation of the meso-isomer of the corresponding norbornene sulfone, and it is an achiral compound. The five-membered heterocycle adopts an envelope conf...The title compound C15H20O2S, was identified as a product of di-allyl-ation of the meso-isomer of the corresponding norbornene sulfone, and it is an achiral compound. The five-membered heterocycle adopts an envelope conformation with the S atom deviating by 0.795 (3) Å from the other atoms of the ring (r.m.s. deviation = 0.0131). Both allyl groups are anti-oriented relative to the S atom but their double bonds are directed in opposite directions relative to the plane of the heterocycle.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484804
·
Full text
The title compound, C25H29Cl2NO, which is a chloro analog of 2,4-bis-(2-bromo-phen-yl)-7-(tert-pent-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one [Park, Ramkumar & Parthiban (2012). Acta Cryst. E68, o2946], exists in a twin-chair...The title compound, C25H29Cl2NO, which is a chloro analog of 2,4-bis-(2-bromo-phen-yl)-7-(tert-pent-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one [Park, Ramkumar & Parthiban (2012). Acta Cryst. E68, o2946], exists in a twin-chair conformation with an equatorial orientation of the 2-chloro-phenyl groups. The tert-pentyl group on the cyclo-hexa-none adopts an exocyclic equatorial position and is disordered between two orientations in a ratio 0.520 (8):0.480 (8). The crystal packing shows no directional contacts beyond van der Waals contacts.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484803
·
Full text
In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7 (1)°. The crystal packing exhibits no directional inter-acti...In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7 (1)°. The crystal packing exhibits no directional inter-actions only van der Waals contacts.
Sathya S, Reuben Jonathan D, Prathebha K
… +2 more, Jovita J, Usha G
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484802
·
Full text
In the title moleclue, C16H14O4, the dihedral angle between the benzene rings is 16.1 (3)°. The meth-oxy group is essentially coplanar with the benzene ring to which it is attached, with a C-O-C C torsion angle of 5.5 (9...In the title moleclue, C16H14O4, the dihedral angle between the benzene rings is 16.1 (3)°. The meth-oxy group is essentially coplanar with the benzene ring to which it is attached, with a C-O-C C torsion angle of 5.5 (9)°. In the crystal, mol-ecules are linked by O-H⋯O and bifurcated O-H⋯(O,O) hydrogen bonds, forming a three-dimensional network. The structure was refined as a two-component inversion twin.
Prathebha K, Reuben Jonathan D, Sathya S
… +2 more, Vasanthi R, Usha G
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484801
·
Full text
In the title compound, C22H27N2O2, the piperidine ring adopts a half-chair conformation with the benzene rings inclined in a trans orientation with respect to the piperidine ring [dihedral angle between the benzene rings...In the title compound, C22H27N2O2, the piperidine ring adopts a half-chair conformation with the benzene rings inclined in a trans orientation with respect to the piperidine ring [dihedral angle between the benzene rings = 89.1 (1)°]. In the crystal, a three-centre asymmetric N-H⋯O/C-H⋯O hydrogen-bonding inter-action leads to the formation of chains extending along the a-axis direction.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484800
·
Full text
The title compound, C26H21F3N2, was prepared by the palladium-catalysed reaction of (2,2,2-tri-fluoro-eth-yl)benzene with 1-methyl-1H-indole. The dihedral angle between the planes of the indole-ring systems is 52.13 (6)°...The title compound, C26H21F3N2, was prepared by the palladium-catalysed reaction of (2,2,2-tri-fluoro-eth-yl)benzene with 1-methyl-1H-indole. The dihedral angle between the planes of the indole-ring systems is 52.13 (6)° and the N-methyl groups point away from each other. Three short intra-molecular C-H⋯F contacts are observed.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484799
·
Full text
In the title compound, C17H14ClNOS, the aromatic rings are inclined to one another by 64.22 (9)°. The acrylo-nitrile group (C=C-C N) is planar to within 0.003 (2) Å, with the S atom and the methyl C atom displaced from t...In the title compound, C17H14ClNOS, the aromatic rings are inclined to one another by 64.22 (9)°. The acrylo-nitrile group (C=C-C N) is planar to within 0.003 (2) Å, with the S atom and the methyl C atom displaced from this plane by 0.2317 (6) and -0.637 (2) Å, respectively. In the crystal, mol-ecules are linked via pairs of C-H⋯π inter-actions, forming inversion dimers. There are no other significant inter-molecular inter-actions present.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484798
·
Full text
In the title compound, C9H9NO3·H2O, the plane of the acetamide group is oriented at 20.52 (8)° with respect to the benzene ring, whereas the plane of the carb-oxy-lic acid group is essentially coplanar with the benzene r...In the title compound, C9H9NO3·H2O, the plane of the acetamide group is oriented at 20.52 (8)° with respect to the benzene ring, whereas the plane of the carb-oxy-lic acid group is essentially coplanar with the benzene ring [maximum deviation = 0.033 (1) Å]. In the crystal, classical O-H⋯O and N-H⋯O hydrogen bonds and weak C-H⋯O hydrogen bonds link the organic mol-ecules and water mol-ecules of crystallization into a three-dimensional supra-molecular architecture.
Shoaib M, Shah I, Shah SW
… +3 more, Tahir MN, Ullah S, Ayaz M
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484797
·
Full text
In the title compound, C16H12O5, synthesized from isopthaloyl chloride and 2'-hy-droxy-aceto-phenone, the dihedral angle between the planes of the aromatic rings is 71.37 (9)°. In the crystal, carb-oxy-lic acid inversion...In the title compound, C16H12O5, synthesized from isopthaloyl chloride and 2'-hy-droxy-aceto-phenone, the dihedral angle between the planes of the aromatic rings is 71.37 (9)°. In the crystal, carb-oxy-lic acid inversion dimers generate R 2 (2)(8) loops. The dimers are linked by C-H⋯O inter-actions, generating (101) sheets.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484796
·
Full text
In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016 (2) Å] and the 2-bromo-phenyl ring is 82.93 (6)°. In the crystal, mol-ecules are linked v...In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016 (2) Å] and the 2-bromo-phenyl ring is 82.93 (6)°. In the crystal, mol-ecules are linked via pairs of C-H⋯π hydrogen bonds and π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.881 (2) Å] into inversion-related dimers along the b-axis direction. These dimers are further linked by short Br⋯O [3.185 (2) Å] contacts.
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484795
·
Full text
In the title compound, C12H11N3O2S, the dihedral angle between the 4H-chromen-4-one ring system and the -CH=N-NH-CS-NH- unit is 6.22 (1)°. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate...In the title compound, C12H11N3O2S, the dihedral angle between the 4H-chromen-4-one ring system and the -CH=N-NH-CS-NH- unit is 6.22 (1)°. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(14) loops. The dimers are reinforced by a pair of C-H⋯O inter-actions, which generate R 2 (2)(10) loops.
Altomare A, Capparelli E, Carrieri A
… +4 more, Colabufo NA, Moliterni A, Rizzi R, Siliqi D
Acta Crystallogr Sect E Struct Rep Online
· 2014 Nov · PMID 25484794
·
Full text
The title compound, C24H25NO3·2CH3OH, which crystallized as a methanol disolvate, has applications as a PET radiotracer in the early diagnosis of Alzheimer's disease. The dihedral angle between the biphenyl rings is 8.2 ...The title compound, C24H25NO3·2CH3OH, which crystallized as a methanol disolvate, has applications as a PET radiotracer in the early diagnosis of Alzheimer's disease. The dihedral angle between the biphenyl rings is 8.2 (2)° and the heterocyclic ring adopts a half-chair conformation with the N atom adopting a pyramidal geometry (bond-angle sum = 327.6°). The C atoms of both meth-oxy groups lie close to the plane of their attached ring [deviations = 0.107 (6) and 0.031 (6) Å]. In the crystal, the components are linked by O-H⋯O and O-H⋯N hydrogen bonds, generating [010] chains. C-H⋯O inter-actions are also observed.