Information card for entry 2222207

Structure parameters

• Chemical name: 16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene- 5,14-dicarboxylic acid ethanol hemisolvate
• Formula: C24 H37 O4.5
• Calculated formula: C24 H37 O4.5
• SMILES: OC(=O)[C@@H]1C[C@H]2C[C@H]3[C@]1(CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O)C=C2C(C)C.CCO
• Title of publication: 16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene-5,14-dicarboxylic acid ethanol hemisolvate
• Authors of publication: Wang, Hong-Xiao; Shang, Shi-Bin; Yin, Yan-Bai; Rao, Xiao-Ping; Xu, Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1521
• a: 12.682 ± 0.003 Å
• b: 12.476 ± 0.003 Å
• c: 14.629 ± 0.003 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 2314.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes