Information card for entry 2228581

Structure parameters

• Chemical name: 1,3-Dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>c</i>]thiophene- 4,8-dione
• Formula: C11 H12 O2 S
• Calculated formula: C11 H12 O2 S
• SMILES: s1c(c2c(C(=O)CCCC2=O)c1C)C
• Title of publication: 1,3-Dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>c</i>]thiophene-4,8-dione
• Authors of publication: Yu, Lijuan; Yin, Yinghui; Zhou, Xiaole; Li, Renjie; Peng, Tianyou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3231
• a: 15.9875 ± 0.0006 Å
• b: 7.6354 ± 0.0003 Å
• c: 16.9963 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.75 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1087
• 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