Information card for entry 2226044

Structure parameters

• Chemical name: 16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene- 5,13,14-tricarboxylic acid dimethylformamide disolvate
• Formula: C30 H48 N2 O8
• Calculated formula: C30 H48 N2 O8
• SMILES: O=C(O)[C@]1([C@@H]2CC[C@]34[C@@H]([C@]2(CCC1)C)C[C@H]([C@@H]([C@H]3C(=O)O)C(=O)O)C(=C4)C(C)C)C.N(C=O)(C)C.O=CN(C)C
• Title of publication: 16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene-5,13,14-tricarboxylic acid dimethylformamide disolvate
• Authors of publication: Xu, Xu; Song, Zhan-qian; Wang, Hong-xiao; Shang, Shi-bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1318
• a: 7.126 ± 0.0014 Å
• b: 11.342 ± 0.002 Å
• c: 39.61 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3201.4 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes