Information card for entry 2214263

Structure parameters

• Chemical name: 1-(1-Tosyl-1H-pyrrol-2-yl)ethanone
• Formula: C13 H13 N O3 S
• Calculated formula: C13 H13 N O3 S
• SMILES: S(=O)(=O)(n1cccc1C(=O)C)c1ccc(C)cc1
• Title of publication: 1-(1-Tosyl-1<i>H</i>-pyrrol-2-yl)ethanone
• Authors of publication: Shan Liu; Ming Xia; Yu-Feng Li; Shui-Ping Deng; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3228 - o3228
• a: 8.0123 ± 0.0007 Å
• b: 13.3199 ± 0.0015 Å
• c: 12.5594 ± 0.0012 Å
• α: 90°
• β: 105.15 ± 0.03°
• γ: 90°
• Cell volume: 1293.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes