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(2R)-Ethyl 2-(5-bromo-2,3-dioxoindolin-1-yl)propanoate.

ABSTRACT: The title compound, C(13)H(12)BrNO(4), was obtained from an optically active aniline derivative. The structure was characterized by (1)H NMR, (13)C NMR, MS and X-ray diffraction techniques. 86% of the atoms of the two independent mol-ecules in the asymmetric unit show non-crystallographic inversion symmetry.

SUBMITTER: Kurkin AV

PROVIDER: S-EPMC2961954 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl (2R,3S)-2-benzoyl-3-(4-bromo-phen-yl)-4-nitro-butano-ate.

Project description:The title compoud, C(19)H(18)BrNO(5), was synthesized by an organocatalytic reaction. The aymmetric unit contains two independent mol-ecules, in each of which the carbon between the two carbonyl groups adopts an R configuration, while the adjacent C atom has an S configuration. The dihedral angle between the two benzene rings is different in the two mol-ecules [11.64?(3) and 58.96?(4)°].

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Project description:The chiral title compound, C(4)H(10)NO(+)·C(4)H(5)O(6) (-)·H(2)O, is a hydrated mol-ecular salt in which the tartaric acid has transferred one proton to the (S)-2-amino-propan-1-ol mol-ecule. The crystal structure is stabilized by a three-dimensional network of N-H?O and O-H?O hydrogen bonds. The absolute configuration was assigned on the basis of the starting materials.

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Crystal structure of 5-bromo-1-ethyl-indoline-2,3-dione.

Project description:The title compound, C10H8BrNO2, crystallizes with two independent molcules (A and B) in the asymmetric unit. In each mol-ecule, the indoline ring system is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å in mol-ecule A and 0.040 (13) Å in mol-ecule B. In each mol-ecule, the ethyl group is nearly perpendicular to the indoline ring system with C-C-N-C torsion angles of -94.8 (3) and 93.0 (3)° in mol-ecules A and B, respectively. In the crystal, the two mol-ecules are inclined to each other, making a dihedral angle of 6.28 (8)°. In the molecular packing, the A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming -A-B-A-B- chains along [01-1]. Parallel chains are linked via a weak slipped parallel π-π inter-action [inter-centroid distance = 3.6107 (14) Å] and a short Br⋯O contact [3.183 (2) Å], forming a three-dimensional structure.

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Ethyl 2-(2,3,4,5,6-Penta-bromo-phen-yl)acetate.

Project description:The title compound PBPEA, C(10)H(7)Br(5)O(2), has its ethyl acetate portion nearly orthogonal to the benzene ring, with a C-C-C-C torsion angle of 88.3?(5)°. The packing involves an inter-molecular contact with a Br?Br distance of 3.491?(1)?Å, having C-Br?Br angles of 173.4?(2) and 106.0?(2)°. The crystal studied was an inversion twin.

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(Z)-Ethyl 3-[bis-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl-carbon-yl)amino]-3-(4-chloro-phen-yl)-2-cyano-propanoate.

Project description:The title compound, C(26)H(25)Cl(3)N(6)O(4), was prepared by the reaction of (Z)-ethyl 3-amino-3-(4-chloro-phen-yl)-2-cyano-acrylate and 4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carbonyl chloride. The dihedral angles between the chloro-benzene and the two pyrazole rings are 59.8 (2) and 33.3 (2)°. The two pyrazole rings are oriented to each other at a dihedral angle of 84.7 (2)°. The crystal packing is governed by inter-molecular C-H⋯O inter-actions, resulting in a three-dimensional network. The ethyl groups are disordered over two positions, with site-occupancy factors of 0.71/0.29 and 0.51/0.49.

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Project description:The mol-ecule of the title compound, C(5)H(9)NO(3), is essentially planar [the maximum deviation for a non-H atom from the mean plane is 0.021 (3) Å] due to the π-conjugation of the hydroxy-imino and carbonyl groups, which are trans to each other; ab initio calculations in vacuo at the DFT (B3LYP/6-311G**++) level of theory confirmed that E conformer is indeed the lowest in energy. The packing in crystal structure is influenced by strong inter-molecular O-H⋯N hydrogen-bonding inter-actions between oxime groups and also by π-stacking of the mol-ecules due to the carbonyl and oxime group orbital overlap [inter-planar distance between adjacent mol-ecules = 3.143 (4) Å]. Jointly, these factors afford infinite 6.32 Å thick mol-ecular sheets, where the plane of each mol-ecule is perpendicular to the plane of the sheet. Seen from above, the mol-ecules within the sheet are arranged in a herringbone pattern. Such sheets form a stack due to weak van der Waals inter-actions; the gap between adjacent sheets is 2.07 Å.

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