Information card for entry 2014642

Structure parameters

• Common name: Nimbolide
• Chemical name: (4α,5α,6α,7α,15β,17α)-7,15:21,23-diepoxy-6 -hydroxy-4,8-dimethyl-1-oxo-18,24-dinor-11,12-secochola-2,13,20,22-tetraene- 4,11-dicarboxylic acid γ-lactone methyl ester
• Formula: C27 H30 O7
• Calculated formula: C27 H30 O7
• SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2
• Title of publication: The isomeric compounds nimbolide and isonimbolide
• Authors of publication: Solomon, K. Anand; Malathi, R.; Rajan, S. S.; Anitha, G.; Raj, J. Josepha Lourdu; Narasimhan, S.; Suresh, G.; Gopalakrishnan, Geetha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o70 - o72
• a: 12.115 ± 0.003 Å
• b: 12.225 ± 0.004 Å
• c: 15.71 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes