Information card for entry 2234931

Structure parameters

• Chemical name: 1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'- [6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione
• Formula: C38 H34 Cl2 N4 O2
• Calculated formula: C38 H34 Cl2 N4 O2
• SMILES: Clc1cc2[C@]3(N4[C@H]([C@H]5N(CCC5)[C@]53C(=O)N(c3c5cc(Cl)cc3)Cc3ccccc3)CCC4)C(=O)N(c2cc1)Cc1ccccc1.Clc1cc2[C@@]3(N4[C@@H]([C@@H]5N(CCC5)[C@@]53C(=O)N(c3c5cc(Cl)cc3)Cc3ccccc3)CCC4)C(=O)N(c2cc1)Cc1ccccc1
• Title of publication: 1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione
• Authors of publication: Al Mamari, Khalil; Ennajih, Hamid; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1664
• a: 12.0421 ± 0.0002 Å
• b: 16.9085 ± 0.0002 Å
• c: 15.9316 ± 0.0002 Å
• α: 90°
• β: 101.243 ± 0.001°
• γ: 90°
• Cell volume: 3181.64 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes