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2-Bromo-4,4-dimethyl-1-(2,4,5-trimethoxy-phen-yl)pentan-3-one.

ABSTRACT: The three meth-oxy groups of the title compound, C(16)H(23)BrO(4), are almost coplanar with the attached aromatic ring, forming dihedral angles of 7.19?(13), 2.48?(13) and 7.24?(12)°. The crystal structure shows an intra-molecular and an inter-molecular C-H?O inter-action.

SUBMITTER: Tang LL

PROVIDER: S-EPMC2969792 | biostudies-literature |

REPOSITORIES: biostudies-literature

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6-(4-Bromo-phen-yl)-2-eth-oxy-4-(2,4,5-trimethoxy-phen-yl)nicotinonitrile.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(23)H(21)BrN(2)O(4), which differ in the conformation of their ethoxy residues, i.e. almost co-planar with the pyridine ring in one mol-ecule [C-O-C-C = -174.0?(2)°] but almost perpendicular in the other [C-O-C-C = 92.8?(3)°]. The dihedral angles between the central pyridine ring and the 4-bromo-phenyl and 2,4,5-trimethoxy-phenyl rings are 11.05?(12) and 63.78?(12)°, respectively, in one mol-ecule; the corres-ponding angles in the other mol-ecule are 30.38?(13) and 65.38?(13)°, respectively. In the crystal structure, pairs of mol-ecules are arranged in a face-to-face sandwich structure which further stacks along the b axis. The crystal packing features C-H?? inter-actions and Br?O [3.5417?(17)?Å], Br?C [3.748?(3)?Å], C?N [3.376?(4)?Å] and C?O [3.351?(3)-3.409?(3)?Å] contacts. Finally, ??? inter-actions [centroid?centroid distances = 3.6346?(19) and 3.6882?(19)?Å] are observed.

| S-EPMC2983629 | biostudies-literature

4,5,7-Trimeth-oxy-2-methyl-3-(2,4,5-trimethoxy-phen-yl)-1-[3-(2,4,5-tri-methoxy-phen-yl)pentan-2-yl]indane acetone 0.858-solvate.

Project description:In the title compound, C(36)H(48)O(9).0.858C(3)H(6)O, the five-membered ring adopts an envelope conformation. The acetone solvent mol-ecule was disordered and was refined over two positions with equal occupancies, giving an overall occupancy of 0.858?(4). There are weak intra-molecular C-H?O hydrogen bonds and intermolecular C-H?? inter-actions in the structure.

| S-EPMC2969733 | biostudies-literature

(1E,4E)-1,5-Bis(2,4,5-trimethoxy-phen-yl)penta-1,4-dien-3-one.

Project description:There are three mol-ecules in the asymmetric unit of the title compound, C(23)H(26)O(7), in which the dihedral angles between two benzene rings are 4.34?(9), 18.11?(8) and 8.54?(8)°. The central penta-1,4-dien-3-one fragment makes dihedral angles of 3.95?(9) and 3.32?(16)° with the two adjacent benzene rings in one mol-ecule, whereas the corresponding pairs of angles in the other two mol-ecules are 10.34?(9)/17.46?(8)° and 7.87?(8)/13.33?(8)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O and C-H?? weak inter-actions into a three-dimensional network. Finally, ?-? inter-actions [centroid?centroid distances = 3.5984?(10) and 3.5545?(10)?Å] are observed.

| S-EPMC2979664 | biostudies-literature

(E)-1-(2-Thien-yl)-3-(2,4,5-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(16)H(16)O(4)S, the enone fragment, thio-phene ring and benzene ring are individually essentially planar. The thio-phene ring is disordered over two sites, corresponding to a rotation of approximately 180° about the single C-C bond to which it is attached. The approximate ratio of occupancies for the major and minor components is 0.872?(2):0.128?(2). The major component of the thio-phene ring and the benzene ring are twisted from each other by 13.92?(19)°. An intra-molecular C-H?O hydrogen bond generates an S(5)S(5) ring motif. The crystal structure is stabilized by inter-molecular C-H?O hydrogen-bonding inter-actions. In addition, a ?-? stacking inter-action, with a centroid-centroid distance of 3.852?(2)?Å, and short S?O [2.9378?(12)?Å] and O?O [2.5811?(16)?Å] contacts are observed.

| S-EPMC2962137 | biostudies-literature

(E)-1-(4-Bromo-phen-yl)-3-(3,4,5-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(17)BrO(4), the dihedral angle between the 4-bromo-phenyl and 3,4,5-trimethoxy-phenyl rings is 44.18?(6)°. In the crystal structure, the mol-ecules are linked by C-H?O and C-H?? inter-actions.

| S-EPMC2968041 | biostudies-literature

(E)-1-(4-Bromo-phen-yl)-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title chalcone derivative, C(18)H(17)BrO(4), is twisted, the dihedral angle between the 4-bromo-phenyl and 2,4,6-trimethoxy-phenyl rings being 39.17?(6)°. The three meth-oxy groups are oriented in two different conformations whereby two meth-oxy groups are coplanar, whereas the third is twisted with respect to the attached benzene ring [C-O-C-C torsion angles of -2.84?(18), -2.80?(18) and -9.31?(18)°]. Weak intra-molecular C-H?O inter-actions generate two S(5) and one S(6) ring motifs. In the crystal structure, mol-ecules are linked into supra-molecular sheets parallel to the bc plane by weak C-H?O inter-actions. These sheets are stacked along the a axis. The crystal structure is further stabilized by weak C-H?? inter-actions.

| S-EPMC2968789 | biostudies-literature

N-(3-Bromo-phen-yl)-3,4,5-trimethoxy-benzamide.

Project description:In the title compound, C(16)H(16)BrNO(4), the dihedral between the planes of the aromatic rings is 7.74?(18)°. The amide group is tilted with respect to the bromo- and meth-oxy-substituted aromatic rings by 36.3?(8) and 35.2?(8)°, respectively. The meta-meth-oxy groups are essentially in-plane with the aromatic ring [dihedral angles CH(3)-O-C-C = -4.6?(4) and -2.5?(4)°]. The para-meth-oxy group is markedly displaced from the ring plane [dihedral angle CH(3)-O-C-C = -72.5?(4)°]. The crystal packing is stabilized by N-H?O hydrogen bonds linking the mol-ecules into chains running along the b axis.

| S-EPMC2969324 | biostudies-literature

1-(4-Bromo-phen-yl)-3-(3,4-dimethyl-phen-yl)prop-2-en-1-one.

Project description:In the title chalcone derivative, C(17)H(15)BrO, the dihedral angle between the two benzene rings is 48.13?(4)°. In the crystal, a short Br?Br contact of 3.5052?(10)?Å occurs.

| S-EPMC2979457 | biostudies-literature

6-(4-Bromo-phen-yl)-2-eth-oxy-4-(2,4,6-trimethoxy-phen-yl)nicotinonitrile.

Project description:In the asymmetric unit of the title nicotinonitrile derivative, C(23)H(21)BrN(2)O(4), there are two non-planar independent mol-ecules. The central pyridine ring makes dihedral angles of 9.05?(7) and 77.06?(7)°, respectively, with the 4-bromo-phenyl and 2,4,6-trimethoxy-phenyl rings in one mol-ecule, whereas the corresponding values are 5.96?(7) and 82.37?(7)° in the other. All the three meth-oxy groups are essentially in the plane of the attached benzene ring [C-O-C-C angles = 2.99?(19), 4.8?(2) and -6.2?(2)° in one mol-ecule, and 2.69?(18), 176.73?(15) and 1.3?(2)° in the other]. The eth-oxy group is slightly twisted in one mol-ecule [C-C-O-C = 173.84?(12)°], whereas it is coplanar with the pyridine ring in the other [C-C-O-C = -177.23?(13)°]. Weak intra-molecular C-H?N inter-actions generate S(5) ring motifs. In the crystal structure, the mol-ecules are linked by weak inter-molecular C-H?N and C-H?O inter-actions into a supra-molecular three-dimensional network in such a way that the nicotinonitrile units of neighboring mol-ecules are stacked in an anti-parallel manner along the c axis. The crystal is further stabilized by C-H?? inter-actions.

| S-EPMC2971038 | biostudies-literature

1-(2,4-Dichloro-phen-yl)-4,4-dimethyl-pent-1-en-3-one.

Project description:In the title compound, C(13)H(14)Cl(2)O, the carbonyl and ethenyl groups are coplanar with the aromatic ring. There are four molecules in the asymmetric unit and all atoms in the molecule lie on mirror planes. The mol-ecules are packed in an offset face-to-face arrangement showing ?-? stacking inter-actions involving the benzene rings [centroid-centroid distance = 3.564?(2)?Å].

| S-EPMC2959386 | biostudies-literature

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