Information card for entry 1552675

Structure parameters

• Formula: C22 H32 O11
• Calculated formula: C22 H32 O11
• SMILES: C1[C@H]2COC(=O)[C@]2([C@@]2(CC=C3[C@]([C@H]12)(C[C@@H]([C@@]1([C@H]([C@@H](O[C@@H]1OC)OC)O)O)OC3=O)C)C)O.O
• 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: 7.4637 ± 0.0016 Å
• b: 11.964 ± 0.002 Å
• c: 12.983 ± 0.003 Å
• α: 90°
• β: 99.527 ± 0.006°
• γ: 90°
• Cell volume: 1143.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No