Information card for entry 1557201

Structure parameters

• Formula: C23 H28 O8
• Calculated formula: C23 H28 O8
• SMILES: O(C(=O)[C@@]1(C2=C([C@]3(C(=O)O[C@H](c4cocc4)C3)[C@@H](C[C@@H]2OC(=O)C)C)CC[C@H]1O)C)C
• 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: 5.996 ± 0.0001 Å
• b: 12.4304 ± 0.0001 Å
• c: 14.2341 ± 0.0002 Å
• α: 90°
• β: 94.361 ± 0.001°
• γ: 90°
• Cell volume: 1057.83 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0991
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No