Information card for entry 2237870

Structure parameters

• Chemical name: 6a-Nitro-6-phenyl-6,6a,6b,7,8,9,10,12a-octahydrospiro[chromeno[3,4-<i>a</i>]indolizine-12,3'-indolin]-2'-one
• Formula: C28 H25 N3 O4
• Calculated formula: C28 H25 N3 O4
• SMILES: c12ccccc1[C@@H]1[C@]([C@H](c3ccccc3)O2)([C@H]2CCCCN2[C@]21c1ccccc1NC2=O)N(=O)=O.c12ccccc1[C@H]1[C@@]([C@@H](c3ccccc3)O2)([C@@H]2CCCCN2[C@@]21c1ccccc1NC2=O)N(=O)=O
• Title of publication: 6a-Nitro-6-phenyl-6,6a,6b,7,8,9,10,12a-octahydrospiro[chromeno[3,4-<i>a</i>]indolizine-12,3'-indolin]-2'-one
• Authors of publication: Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o993
• a: 23.294 ± 0.0013 Å
• b: 11.2517 ± 0.0007 Å
• c: 19.7702 ± 0.001 Å
• α: 90°
• β: 112.659 ± 0.003°
• γ: 90°
• Cell volume: 4781.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes