Information card for entry 2233375

Structure parameters

• Chemical name: 2'-Hydroxymethyl-1'-(4-methylphenyl)-2'-nitro-1',2',5',6',7',7a'- hexahydrospiro[indoline-3,3'-pyrrolizin]-2-one
• Formula: C22 H23 N3 O4
• Calculated formula: C22 H23 N3 O4
• SMILES: c1cccc2c1[C@@]1(C(=O)N2)[C@](CO)([C@@H]([C@H]2CCCN12)c1ccc(cc1)C)N(=O)=O.c1cccc2c1[C@]1(C(=O)N2)[C@@](CO)([C@H]([C@@H]2CCCN12)c1ccc(cc1)C)N(=O)=O
• Title of publication: 2'-Hydroxymethyl-1'-(4-methylphenyl)-2'-nitro-1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizin]-2-one
• Authors of publication: Sathya, S.; Bhaskaran, Sundari; Usha, G.; Sivakumar, N.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o277
• a: 8.9172 ± 0.0004 Å
• b: 9.9953 ± 0.0004 Å
• c: 11.5931 ± 0.0006 Å
• α: 81.257 ± 0.003°
• β: 76.638 ± 0.003°
• γ: 83.805 ± 0.002°
• Cell volume: 990.79 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes