Information card for entry 2240269

Structure parameters

• Common name: 2-Methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one
• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• SMILES: Cc1ccc(cc1)SC(C(=O)c1ccccc1)OC
• Title of publication: Crystal structure of 2-methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one
• Authors of publication: Zukerman-Schpector, Julio; Olivato, Paulo R.; Traesel, Henrique J.; Valença, Jéssica; Rodrigues, Daniel N. S.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o3 - o4
• a: 17.8579 ± 0.0009 Å
• b: 8.1257 ± 0.0004 Å
• c: 9.8317 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.66 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes