Information card for entry 2213205

Structure parameters

• Chemical name: (2R,3aR,4S,6aR,7aR)-cis-4-Benzyl-2-(4-bromophenyl)-5-(4- methylphenylsulfonyl)perhydrothiazolidino[3,4-a]pyrrolo[4,5-c]pyrrole
• Formula: C28 H29 Br N2 O2 S2
• Calculated formula: C28 H29 Br N2 O2 S2
• SMILES: C1[C@H]2C[C@@H]3CS[C@@H](c4ccc(cc4)Br)N3[C@H]2[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(cc1)C.C1[C@@H]2C[C@H]3CS[C@H](c4ccc(cc4)Br)N3[C@@H]2[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: (2<i>R</i>,3a<i>R</i>,4<i>S</i>,6a<i>R</i>,7a<i>R</i>)-<i>cis</i>-4-Benzyl-2-(4-bromophenyl)-5-(4-methylphenylsulfonyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
• Authors of publication: Navin V. Narayanan; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2213 - o2215
• a: 14.7207 ± 0.0008 Å
• b: 9.1692 ± 0.0005 Å
• c: 20.6819 ± 0.0011 Å
• α: 90°
• β: 109.461 ± 0.001°
• γ: 90°
• Cell volume: 2632.1 ± 0.2 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: 0.0703
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes