Information card for entry 2220878

Structure parameters

• Chemical name: 1-(4-Chloro-3-fluorophenyl)-2-[(3-phenylisoquinolin-1-yl)sulfanyl]ethanone
• Formula: C23 H15 Cl F N O S
• Calculated formula: C23 H15 Cl F N O S
• SMILES: O=C(CSc1nc(cc2ccccc12)c1ccccc1)c1cc(F)c(Cl)cc1
• Title of publication: 1-(4-Chloro-3-fluorophenyl)-2-[(3-phenylisoquinolin-1-yl)sulfanyl]ethanone
• Authors of publication: Manivel, P.; Hathwar, Venkatesha R.; Maiyalagan, T.; Arslan, N. Burcu; Nawaz Khan, F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o334
• a: 16.9008 ± 0.0011 Å
• b: 9.8036 ± 0.0007 Å
• c: 23.3226 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3864.3 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes