Information card for entry 2211321

Structure parameters

• Chemical name: 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro- 2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione
• Formula: C31 H25 Br2 N O3
• Calculated formula: C31 H25 Br2 N O3
• SMILES: C1[C@@H]([C@@]2(C3(C(=O)c4ccccc4C3=O)N1C)CCCC(=C\c1ccc(cc1)Br)/C2=O)c1ccc(cc1)Br.C1[C@H]([C@]2(C3(C(=O)c4ccccc4C3=O)N1C)CCCC(=C\c1ccc(cc1)Br)/C2=O)c1ccc(cc1)Br
• Title of publication: 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione
• Authors of publication: B. K. Satis Kumar; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5388 - o5389
• a: 14.3345 ± 0.001 Å
• b: 13.0061 ± 0.0009 Å
• c: 14.2616 ± 0.001 Å
• α: 90°
• β: 99.223 ± 0.001°
• γ: 90°
• Cell volume: 2624.5 ± 0.3 ų
• Cell temperature: 293 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes