Information card for entry 1508563

Structure parameters

• Formula: C21 H24 O5
• Calculated formula: C21 H24 O5
• SMILES: O=C(OC)[C@@]1(C2=CC[C@H]([C@](C2=CC(=O)C1)(C)CC(=O)c1cocc1)C)C
• Title of publication: Clerodane Diterpenoids from Croton crassifolius.
• Authors of publication: Wang, Guo-Cai; Li, Jia-Gui; Li, Guo-Qiang; Xu, Jiao-Jiao; Wu, Xia; Ye, Wen-Cai; Li, Yao-Lan
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 2188 - 2192
• a: 8.8343 ± 0.0002 Å
• b: 12.0172 ± 0.0004 Å
• c: 17.6834 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.33 ± 0.09 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: 0.0385
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No