Information card for entry 2208839

Structure parameters

• Chemical name: 1-(3-Nitrophenyl)-5-tosylperhydropyrrolo[3,4-b]pyrrole
• Formula: C19 H21 N3 O4 S
• Calculated formula: C19 H21 N3 O4 S
• SMILES: C1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(cc1)C)N(CC2)c1cc(ccc1)N(=O)=O.C1[C@H]2[C@@H](CN1S(=O)(=O)c1ccc(cc1)C)N(CC2)c1cc(ccc1)N(=O)=O
• Title of publication: 1-(3-Nitrophenyl)-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
• Authors of publication: D. Gayathri; D. Sujatha; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2045 - o2047
• a: 7.4456 ± 0.0004 Å
• b: 25.268 ± 0.0015 Å
• c: 10.0594 ± 0.0006 Å
• α: 90°
• β: 104.286 ± 0.001°
• γ: 90°
• Cell volume: 1834 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes