Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one.
ABSTRACT: The mol-ecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the mol-ecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H?O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H?O hydrogen bond and a C-H?F hydrogen bond into sheets parallel to (104). ?-? inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860?(11)?Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions.
Project description:The title benzophenone compound, C(14)H(12)O(6)·H(2)O, was isolated from the bark of Garcinia hombroniana Pierre (Guttiferae). The mol-ecule is twisted, the dihedral angle between the two benzene rings being 59.13?(7)°. The meth-oxy group is approximately coplanar with the attached benzene ring, with a C-O-C-C torsion angle of 1.91?(18)°. The water mol-ecule is disordered over two positions in a 0.555?(19):0.445?(19) ratio. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds. These inter-actions link the mol-ecules into sheets parallel to the ac plane. The sheets are stacked along the b axis by ?-? inter-actions, with centroid-centroid distances of 3.6219?(7)?Å. A weak O-H?? inter-action was also noted.
Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(14)H(11)ClN(4)O(4), with the same E conformation about the C=N double bond. The mol-ecules are approximately planar, with a dihedral angle between the benzene rings of 10.24?(12)° in one mol-ecule and 4.73?(12)° in the other. In both mol-ecules, the ortho-nitro groups of the 2,4-dinitro-phenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each mol-ecule, intra-molecular N-H?O hydrogen bonds generate S(6) ring motifs. In the crystal, mol-ecules are linked by weak C-H?O inter-actions into sheets parallel to the (-102) plane. These sheets are stacked by ?-? inter-actions, with centroid-centroid distances of 3.7008?(14) and 3.7459?(14)?Å. A Cl?O short contact [3.111?(2)?Å] is observed.
Project description:In the title compound, C19H13ClF2N2O2, the conformation of the N-H bond in the amide segment is anti to the C=O bond. The mol-ecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35?(7) and 81.26?(6)°, respectively. A weak intra-molecular C-H?O hydrogen bond occurs. In the crystal, N-H?N, C-H?O and C-H?F hydrogen bonds lead to the formation of dimers. The N-H?N inversion dimers are linked by ?-? contacts between adjacent pyridine rings [centroid-centroid = 3.8541?(12)?Å] and C-H?? inter-actions. These contacts combine to stack the mol-ecules along the a axis.
Project description:The mol-ecule of the title compound, C(15)H(15)NO(2), crystallizes in a zwitterionic form, and displays an E configuration about the C=N bond. The dihedral angle between the two aromatic rings is 5.59?(6)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal structure, pairs of mol-ecules are linked into centrosymmetric R(2) (2)(10) dimers by pairs of O-H?O hydrogen bonds. Aromatic ?-? inter-actions are observed between the benzene rings of adjacent dimers [centroid-centroid distance = 3.4808?(7)?Å].
Project description:In the title compound, C24H18Cl4N4, the pyrimidine ring makes dihedral angles of 19.1?(2), 4.1?(2) and 67.5?(2)°, respectively, with phenyl and two benzene rings, and the mol-ecular conformation is stabilized by an intra-molecular N-H?N hydrogen bond closing a six-membered ring with an S(6) motif. In the crystal, a pair of inter-molecular N-H?N hydrogen bonds connect two mol-ecules, forming inversion dimers with R2(2)(12) motifs. C-H?? inter-actions links the dimers into a chain running along the a-axis direction. There are also ?-? stacking inter-actions [centroid-centroid distance = 3.666?(4)?Å] between the benzene rings of adjacent chains.
Project description:In the title Schiff base compound, C(20)H(18)N(4)O(4), the conformation along the bond sequence linking the benzene and quinoline rings is trans-(+)gauche-trans-trans-(+)gauche-trans-trans. The dihedral angle between the aromatic ring systems is 80.3?(6)°. In the crystal, a pair of inter-molecular N-H?N hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(20) dimers, which are aggregated via ?-? inter-actions into sheets [quinoline-benzene ring centroid-centroid separation = 3.572?(2)-3.773?(3)?Å].
Project description:The mol-ecular structure of the title compound, C21H18O4, consists of a 3,4-di-meth-oxy-phenyl ring and a naphthalene ring system linked via a prop-2-en-1-one spacer. The mol-ecule is almost planar, with a dihedral angle between the benzene ring and the naphthalene ring system of 2.68?(12)°. There is an intra-molecular O-H?O hydrogen bond involving the adjacent hy-droxy and carbonyl groups. The mol-ecule has an E conformation about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, mol-ecules are linked by bifurcated C-H?(O,O) hydrogen bonds, enclosing an R 2 (1)(6) ring motif, and by a further C-H?O hydrogen bond, forming undulating sheets extending in b- and c-axis directions. There are ?-? inter-actions between the sheets, involving inversion-related naphthalene and benzene rings [inter-centroid distance = 3.7452?(17)?Å], forming a three-dimensional structure.
Project description:In the title compound, C(17)H(17)NO(4), the dihedral angle between the two aromatic rings is 59.64?(5)°. The (meth-oxy-imino)-ethanoic acid fragment is nearly perpendicular to the attached benzene ring [dihedral angle = 81.07?(4)°]. In the crystal, pairs of O-H?O hydrogen bonds between carb-oxy groups link mol-ecules into inversion dimers. In addition, ?-? stacking inter-actions between inversion-related benzene rings are observed [centroid-centroid distance = 3.702?(1)?Å].
Project description:In the title compound, C(20)H(18)N(4)O(4), conformation along the bond sequence linking the benzene and quinoline rings, which have a mean inter-planar dihedral angle of 2.7?(5)°, is trans-(+)gauche-trans-trans-(-)gauche-trans-trans. In the crystal structure, a pair of inter-molecular N-H?O hydrogen bonds links the mol-ecules into centrosymmetric cyclic R(2) (2)(8) dimers, which are aggregated via ?-? inter-actions into parallel sheets [quinoline-benzene ring centroid separation = 3.6173?(16)-3.6511?(16)?Å]. The sheets are further connected through weak C-H?O inter-actions, giving a supra-molecular two-dimensional network.
Project description:In the title compound, C22H17FO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.005?(1)?Å] of the benzo-furan ring system and the pendant 3-fluoro-phenyl and phenyl rings are 23.92?(5) and 32.44?(5)°, respectively. In the crystal, mol-ecules are linked by two weak C-H?O(sulfin-yl) hydrogen bonds and a C-H?? inter-action, forming a sheet, which lies in the ab plane. A ?-? inter-action between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.976?(2)?Å] links the mol-ecules into inversion dimers and connects adjacent sheets, resulting in a three-dimensional network.