Information card for entry 1557203

Structure parameters

• Formula: C21 H26 O6
• Calculated formula: C21 H26 O6
• SMILES: O1C(=O)[C@]2(C3=C([C@@](C(=O)OC)(CCC3)C)[C@@H](O)C[C@H]2C)C[C@H]1c1ccoc1
• Title of publication: 19-nor-, 20-nor-, and tetranor-Halimane-Type Furanoditerpenoids from Croton crassifolius
• Authors of publication: Wang, Rong; Fan, Run-Zhu; Ni, Fu-Qiang; Sang, Jun; Xie, Xing-Lin; Luo, Si-Yuan; Tang, Gui-Hua; Yin, Sheng
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 8.0315 ± 0.0001 Å
• b: 8.3527 ± 0.0002 Å
• c: 27.8078 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.48 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0371
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No