Information card for entry 2238261

Structure parameters

• Chemical name: 2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-indolin]-2'-one
• Formula: C29 H23 N3 O4
• Calculated formula: C29 H23 N3 O4
• SMILES: c12ccccc1[C@H]1[C@@]([C@@H](c3cccc4ccccc34)O2)(CN([C@@]21c1ccccc1NC2=O)C)N(=O)=O.c12ccccc1[C@@H]1[C@]([C@H](c3cccc4ccccc34)O2)(CN([C@]21c1ccccc1NC2=O)C)N(=O)=O
• Title of publication: 2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-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: o1045 - o1046
• a: 9.4359 ± 0.0006 Å
• b: 16.5086 ± 0.0011 Å
• c: 15.1964 ± 0.001 Å
• α: 90°
• β: 96.363 ± 0.004°
• γ: 90°
• Cell volume: 2352.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes