Information card for entry 2209220

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-6-(p-tosyl)perhydrothiazolidino[3,4-a]pyrrolo[4,5-c]pyrrole
• Formula: C21 H23 Br N2 O2 S2
• Calculated formula: C21 H23 Br N2 O2 S2
• SMILES: C1[C@H]2[C@@H](CN1S(=O)(=O)c1ccc(cc1)C)N1[C@@H](C2)CS[C@@H]1c1ccc(cc1)Br.C1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(cc1)C)N1[C@H](C2)CS[C@H]1c1ccc(cc1)Br
• Title of publication: 3-(4-Bromophenyl)-6-(<i>p</i>-tosyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
• Authors of publication: Kavitha, Venugopal; Gayathri, Dasara Raju; Velmurugan, Devadasan; Ravikumar, Krishnan; Poornachandran, Mahalingam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2146 - o2148
• a: 15.3215 ± 0.0008 Å
• b: 8.0676 ± 0.0004 Å
• c: 17.1663 ± 0.0009 Å
• α: 90°
• β: 100.119 ± 0.001°
• γ: 90°
• Cell volume: 2088.88 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes