Information card for entry 1552674

Structure parameters

• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: O=C1OC[C@H]2[C@]1(O)[C@]1([C@H]([C@@]3(C[C@H](OC(=O)C3=CC1)c1ccoc1)C)C2)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: 8.279 ± 0.0005 Å
• b: 7.3433 ± 0.0004 Å
• c: 14.0699 ± 0.0009 Å
• α: 90°
• β: 93.835 ± 0.002°
• γ: 90°
• Cell volume: 853.47 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No