Information card for entry 1552673

Structure parameters

• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: C1(=O)C2=CC[C@@]3([C@H]([C@@]2(C[C@H](c2ccoc2)O1)C)C[C@@H]1[C@]3(C(=O)OC1)O)C
• Title of publication: Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri.
• Authors of publication: Hanthanong, Sujitra; Choodej, Siwattra; Teerawatananond, Thapong; Pudhom, Khanitha
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1405 - 1411
• a: 6.833 ± 0.0003 Å
• b: 13.3504 ± 0.0005 Å
• c: 19.1573 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.59 ± 0.13 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: 0.0468
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No