Information card for entry 2238780

Structure parameters

• Chemical name: 4-[(4-Methylphenyl)sulfanyl]butan-2-one
• Formula: C11 H14 O S
• Calculated formula: C11 H14 O S
• SMILES: CC(=O)CCSc1ccccc1C
• Title of publication: 4-[(4-Methylphenyl)sulfanyl]butan-2-one
• Authors of publication: Novaković, Sladjana B.; Leka, Zorica; Stevanović, Dragana; Muškinja, Jovana; Bogdanović, Goran A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1625
• a: 7.2703 ± 0.0011 Å
• b: 7.3226 ± 0.0007 Å
• c: 11.7615 ± 0.0011 Å
• α: 88.232 ± 0.008°
• β: 79.343 ± 0.01°
• γ: 61.35 ± 0.013°
• Cell volume: 538.8 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No