Information card for entry 2238173

Structure parameters

• Chemical name: 6-(4-Methoxyphenyl)-6a-nitro-6,6a,6b,7,8,9,10,12a-octahydrospiro[chromeno[3,4-<i>a</i>]indolizine-12,3'-indolin]-2'-one
• Formula: C29 H27 N3 O5
• Calculated formula: C29 H27 N3 O5
• SMILES: COc1ccc(cc1)[C@@H]1[C@@]2([C@H](c3ccccc3O1)[C@@]1(c3ccccc3NC1=O)N1[C@H]2CCCC1)N(=O)=O.COc1ccc(cc1)[C@H]1[C@]2([C@@H](c3ccccc3O1)[C@]1(c3ccccc3NC1=O)N1[C@@H]2CCCC1)N(=O)=O
• Title of publication: 6-(4-Methoxyphenyl)-6a-nitro-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: 7
• Pages of publication: o1047
• a: 9.3438 ± 0.0003 Å
• b: 11.3626 ± 0.0004 Å
• c: 13.5713 ± 0.0004 Å
• α: 68.687 ± 0.001°
• β: 88.284 ± 0.001°
• γ: 66.757 ± 0.001°
• Cell volume: 1222.49 ± 0.07 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: 0.0503
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes