Information card for entry 8103282

Structure parameters

• Formula: C20 H28 O6
• Calculated formula: C20 H28 O6
• SMILES: C1(=O)C=CC([C@H]([C@@]21[C@H]1[C@]3(C(=O)OC2)[C@@H](C(=C)[C@@H](C3)CC1)O)CO)(C)C.O
• Title of publication: Crystal structure of 1-oxo-6,15-dihydroxy-6,7-seco-ent-kaura-2,16-dien-7,20-olide monohydrate, C20H26O5 · H2O
• Authors of publication: Lu-Tai Pan; Qi-Ji Li; Jing-Jie Zhang; Ya-Hua Liu; Qi-Long Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 83
• a: 7.4438 ± 0.0017 Å
• b: 14.026 ± 0.003 Å
• c: 17.298 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806 ± 0.7 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: 0.0389
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No