Information card for entry 2242468

Structure parameters

• Chemical name: 2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one
• Formula: C15 H13 Cl O2 S
• Calculated formula: C15 H13 Cl O2 S
• SMILES: Clc1ccc(SC(OC)C(=O)c2ccccc2)cc1
• Title of publication: 2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 703 - 708
• a: 17.964 ± 0.003 Å
• b: 8.0234 ± 0.0015 Å
• c: 9.7761 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes