Information card for entry 2220877

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-[(3-phenylisoquinolin-1-yl)sulfanyl]ethanone
• Formula: C23 H16 Cl N O S
• Calculated formula: C23 H16 Cl N O S
• SMILES: Clc1ccc(C(=O)CSc2nc(cc3ccccc23)c2ccccc2)cc1
• Title of publication: 1-(4-Chlorophenyl)-2-[(3-phenylisoquinolin-1-yl)sulfanyl]ethanone
• Authors of publication: Manivel, P.; Hathwar, Venkatesha R.; Nithya, P.; Subashini, R.; Nawaz Khan, F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o254
• a: 9.5874 ± 0.0014 Å
• b: 17.888 ± 0.003 Å
• c: 22.025 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3777.3 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes