Information card for entry 2242940

Structure parameters

• Chemical name: 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one
• Formula: C15 H13 Br O2 S
• Calculated formula: C15 H13 Br O2 S
• SMILES: c1(ccc(cc1)SC(C(=O)c1ccccc1)OC)Br
• Title of publication: 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry
• 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: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 816 - 822
• a: 18.0683 ± 0.0013 Å
• b: 8.019 ± 0.0006 Å
• c: 9.8513 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.35 ± 0.16 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: 0.0728
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes