Information card for entry 2014643

Structure parameters

• Common name: Isonimbolide
• Chemical name: (4α,5α,6α,7α,15α)-7,15:21,23-diepoxy-6-hydroxy- 4,8-dimethyl-1-oxo-18,24-dinor-11,12-secochola-2,16,20,22-tetraene-4,11- dicarboxylic acid γ-lactone methyl ester
• Formula: C27 H30 O7
• Calculated formula: C27 H30 O7
• SMILES: C1(=O)C=C[C@@]2([C@@H]3[C@H]([C@@H]4[C@]([C@@H]([C@@]13C)CC(=O)OC)([C@H]1CC=C([C@@]1(C)O4)c1cocc1)C)OC2=O)C
• 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: 9.026 ± 0.002 Å
• b: 14.009 ± 0.018 Å
• c: 18.495 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2339 ± 3 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: 0.2353
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes