Information card for entry 2007579

Structure parameters

• Common name: trans-2,3,5,7,15-pentaacetoxy jatroph 6(17),11-DIENE-9,14-DIONE
• Chemical name: E-(-)-(2R,3R,4R,5S,7R,13R,15R)- 2,3,5,7,15-Pentaacetoxy-2,10,10,13-tetramethyl- 6-methylene-bicyclo[10.3.0] pentadec-11-en-9,14-dione
• Formula: C30 H40 O12
• Calculated formula: C30 H40 O12
• SMILES: CC(O[C@@H]1CC(=O)[C@@H](C)/C=C/[C@H](C([C@@]2([C@@H]([C@H](C1=C)OC(=O)C)[C@@H](OC(=O)C)[C@](C2)(C)OC(=O)C)OC(=O)C)=O)C)=O
• Title of publication: <i>trans</i>-2,3,5,7,15-Pentaacetoxyjatropha-6(17),11-diene-9,14-dione, a Diterpene Oligoester
• Authors of publication: Kar, Tanusree; Bhattacharyya, Kinkini; Mazumdar, Sunil Kumar; Bocelli, Gabriele; Hohmann, Judit
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1287 - 1289
• a: 16.031 ± 0.002 Å
• b: 17.942 ± 0.003 Å
• c: 11.25 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3235.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections: 0.2801
• Weighted residual factors for significantly intense reflections: 0.2228
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.258
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No