Information card for entry 2232801

Structure parameters

• Chemical name: 7'-[4-(Trifluoromethyl)phenyl]-5',6',7',7a'-tetrahydrodispiro[indan-2,5'- pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
• Formula: C29 H20 F3 N O3 S
• Calculated formula: C29 H20 F3 N O3 S
• SMILES: S1C[C@@H]2N(C3(C(=O)c4ccccc4C3=O)[C@]3(C(=O)c4ccccc4C3)[C@H]2c2ccc(cc2)C(F)(F)F)C1.S1C[C@H]2N(C3(C(=O)c4ccccc4C3=O)[C@@]3(C(=O)c4ccccc4C3)[C@@H]2c2ccc(cc2)C(F)(F)F)C1
• Title of publication: 7'-[4-(Trifluoromethyl)phenyl]-5',6',7',7a'-tetrahydrodispiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
• Authors of publication: Wei, Ang Chee; Ali, Mohamed Ashraf; Ismail, Rusli; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3293 - o3294
• a: 8.5894 ± 0.0009 Å
• b: 12.3144 ± 0.0013 Å
• c: 12.6109 ± 0.0015 Å
• α: 68.181 ± 0.001°
• β: 87.589 ± 0.002°
• γ: 74.96 ± 0.002°
• Cell volume: 1193.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes