Information card for entry 7117770

Structure parameters

• Formula: C22 H16 Cl N2 O
• Calculated formula: C22 H15 Cl N2 O
• SMILES: Clc1ccc(c2n(C(=O)/C=C/c3ccccc3)c3c(n2)cccc3)cc1
• Title of publication: 1-[(2E)-3-Phenylprop-2-enoyl]-1H-benzimidazoles as anticancer agents: synthesis, crystal structure analysis and binding studies of the most potent anticancer molecule with serum albumin
• Authors of publication: Kalalbandi, Veerendra Kumar A.; Seetharamappa, J.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1942
• a: 13.5275 ± 0.001 Å
• b: 7.5746 ± 0.0005 Å
• c: 18.3908 ± 0.0011 Å
• α: 90°
• β: 111.098 ± 0.002°
• γ: 90°
• Cell volume: 1758.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No