Information card for entry 8103281

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: C1(=O)C=CC([C@H]([C@@]21[C@H]1[C@]3(C(=O)OC2)C(=O)C(=C)[C@@H](C3)CC1)C=O)(C)C
• Title of publication: Crystal structure of 2,16-dien-1,15-dion-6,7-seco-7,20-olide-ent-kaur-6-al, C20H22O5
• Authors of publication: Lu-Tai Pan; Qi-Ji Li; Ya-Hua Liu; Jing-Jie Zhang; 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: 81
• a: 7.7703 ± 0.0018 Å
• b: 13.761 ± 0.003 Å
• c: 16.008 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711.7 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No