Information card for entry 1557202

Structure parameters

• Formula: C21 H26 O5
• Calculated formula: C21 H26 O5
• SMILES: O([C@H]1C2=C([C@@](CC(=O)c3ccoc3)([C@@H](C1)C)C)C[C@@H]1OC(=O)[C@]2(C1)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: 6.3062 ± 0.0001 Å
• b: 7.6848 ± 0.0001 Å
• c: 9.7183 ± 0.0002 Å
• α: 87.904 ± 0.001°
• β: 80.198 ± 0.001°
• γ: 87.694 ± 0.001°
• Cell volume: 463.505 ± 0.014 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No