Information card for entry 8102612

Structure parameters

• Chemical name: (5''E)-1''-benzyl-5''-(4-fluorobenzylidene)-1'-(4-fluorophenyl)-5',6',7',7a'- tetrahydro-1'H,4''H-dispiro[indole-3,3'-pyrrolizine-2',3''-piperidine]-2, 4''(1H)-dione
• Formula: C38 H33 F2 N3 O2
• Calculated formula: C38 H33 F2 N3 O2
• SMILES: Fc1ccc(/C=C\2C(=O)[C@]3(CN(C2)Cc2ccccc2)[C@]2(N4[C@@H]([C@H]3c3ccc(F)cc3)CCC4)C(=O)Nc3c2cccc3)cc1.Fc1ccc(/C=C\2C(=O)[C@@]3(CN(C2)Cc2ccccc2)[C@@]2(N4[C@H]([C@@H]3c3ccc(F)cc3)CCC4)C(=O)Nc3c2cccc3)cc1
• Title of publication: Crystal structure of (5''E)-1''-benzyl-5''-(4- fluorobenzylidene)-1'-(4-fluorophenyl)-5',6',7',7a'-tetrahydro-1'H,4''H-dispiro[indole-3,3'-pyrrolizine- 2',3'']-2,4''(1H)-dione, C38H33F2N3O2
• Authors of publication: Guobin Li; Bin Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 113
• a: 10.729 ± 0.002 Å
• b: 11.252 ± 0.002 Å
• c: 13.512 ± 0.003 Å
• α: 90.45 ± 0.03°
• β: 105.34 ± 0.03°
• γ: 104.01 ± 0.03°
• Cell volume: 1521.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No