Information card for entry 2243334

Structure parameters

• Chemical name: 2-Chloro-<i>N</i>-[4-(methylsulfanyl)phenyl]acetamide
• Formula: C9 H10 Cl N O S
• Calculated formula: C9 H10 Cl N O S
• SMILES: ClCC(=O)Nc1ccc(SC)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-<i>N</i>-[4-(methylsulfanyl)phenyl]acetamide
• Authors of publication: Mongkholkeaw, Sitthichok; Songsasen, Apisit; Duangthongyou, Tanwawan; Chainok, Kittipong; Suramitr, Songwut; Wattanathana, Worawat; Wannalerse, Boontana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 594 - 598
• a: 9.6659 ± 0.0007 Å
• b: 14.0682 ± 0.0011 Å
• c: 14.4869 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes