Information card for entry 2224041

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-phenyl-2-(3-phenyl-1-isoquinolylsulfanyl)ethanone
• Formula: C29 H20 Cl N O S
• Calculated formula: C29 H20 Cl N O S
• SMILES: Clc1ccc(cc1)C(=O)C(c1ccccc1)Sc1nc(cc2c1cccc2)c1ccccc1
• Title of publication: 1-(4-Chlorophenyl)-2-phenyl-2-(3-phenyl-1-isoquinolylsulfanyl)ethanone
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2732
• a: 10.2808 ± 0.0006 Å
• b: 11.1145 ± 0.0007 Å
• c: 42.169 ± 0.003 Å
• α: 97.562 ± 0.001°
• β: 96.647 ± 0.002°
• γ: 90.043 ± 0.001°
• Cell volume: 4743.8 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes