Information card for entry 7154243

Structure parameters

• Chemical name: 5-Chloro-1',1''-dimethyl-4'-(4-methylphenyl)-5''-[(4-methylphenyl)methylidene]-dispiro[3H-indole-3,2'-pyrrolidine-3',3''-piperidine]-2(1H),4''-dione
• Formula: C32 H32 Cl N3 O2
• Calculated formula: C32 H32 Cl N3 O2
• SMILES: Clc1cc2[C@@]3(N(C[C@@H](c4ccc(cc4)C)[C@@]43C(=O)C(=C\c3ccc(cc3)C)\CN(C4)C)C)C(=O)Nc2cc1.Clc1cc2[C@]3(N(C[C@H](c4ccc(cc4)C)[C@]43C(=O)C(=C\c3ccc(cc3)C)\CN(C4)C)C)C(=O)Nc2cc1
• Title of publication: Synthesis, and QSAR analysis of anti-oncological active spiro-alkaloids.
• Authors of publication: Girgis, Adel S.; Panda, Siva S.; Farag, I. S. Ahmed; El-Shabiny, A M; Moustafa, A. M.; Ismail, Nasser S. M.; Pillai, Girinath G.; Panda, Chandramukhi S.; Hall, C. Dennis; Katritzky, Alan R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1741 - 1753
• a: 11.6216 ± 0.0006 Å
• b: 20.8276 ± 0.0009 Å
• c: 11.8949 ± 0.0007 Å
• α: 90°
• β: 96.3419 ± 0.0017°
• γ: 90°
• Cell volume: 2861.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.3533
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections: 0.2459
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No