Information card for entry 2211145

Structure parameters

• Chemical name: 5-Methyl-1-(p-tolylsulfonyl)-2,3,4,5- tetrahydrocyclopentene[b]pyrrole
• Formula: C15 H19 N O2 S
• Calculated formula: C15 H19 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2CC=C[C@@H]2[C@@H](C)C1.Cc1ccc(cc1)S(=O)(=O)N1[C@H]2CC=C[C@H]2[C@H](C)C1
• Title of publication: 5-Methyl-1-(<i>p</i>-tolylsulfonyl)-2,3,4,5-tetrahydrocyclopentene[<i>b</i>]pyrrole
• Authors of publication: Hu, Yi-Min; Qu, Yuan; Chen, Dong; Wu, Feng-Hua; Zhang, Li-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4946 - o4947
• a: 10.724 ± 0.002 Å
• b: 7.705 ± 0.0015 Å
• c: 16.914 ± 0.003 Å
• α: 90°
• β: 96.15 ± 0.03°
• γ: 90°
• Cell volume: 1389.5 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1426
• 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