Information card for entry 2234787

Structure parameters

• Chemical name: 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]dispiro[acenaphthylene- 1,2'-pyrrolidine-3',2''-indane]-2,1''(1<i>H</i>)-dione
• Formula: C31 H22 F3 N O2
• Calculated formula: C31 H22 F3 N O2
• SMILES: FC(F)(F)c1ccc([C@H]2[C@]3([C@]4(N(C2)C)C(=O)c2cccc5cccc4c25)Cc2ccccc2C3=O)cc1.FC(F)(F)c1ccc([C@@H]2[C@@]3([C@@]4(N(C2)C)C(=O)c2cccc5cccc4c25)Cc2ccccc2C3=O)cc1
• Title of publication: 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]dispiro[acenaphthylene-1,2'-pyrrolidine-3',2''-indane]-2,1''(1<i>H</i>)-dione
• Authors of publication: Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1296 - o1297
• a: 8.8373 ± 0.0002 Å
• b: 20.1333 ± 0.0005 Å
• c: 13.7129 ± 0.0003 Å
• α: 90°
• β: 96.243 ± 0.001°
• γ: 90°
• Cell volume: 2425.38 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1229
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes