Information card for entry 1508564

Structure parameters

• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O1[C@@H](c2cocc2)C[C@]2(C3=C4[C@@](C(=O)OC)(CO[C@@H]4C[C@@H]2C)CCC3)C1=O
• 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: 6.1689 ± 0.0003 Å
• b: 21.3668 ± 0.0009 Å
• c: 7.5017 ± 0.0004 Å
• α: 90°
• β: 113.089 ± 0.006°
• γ: 90°
• Cell volume: 909.59 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No