Information card for entry 1559926

Structure parameters

• Formula: C21 H30 O6
• Calculated formula: C21 H30 O6
• SMILES: O(C[C@@H]1C(=O)[C@@]23[C@@]4(O)C(=O)[C@@H]5C(C)(CCC[C@]5([C@@H]2CC[C@@H]1[C@H]3O)[C@H]4O)C)C
• Title of publication: <i>ent</i>-Kaurane-Based Diterpenoids, Dimers, and Meroditerpenoids from <i>Isodon xerophilus</i>.
• Authors of publication: Dai, Jia-Meng; Hu, Kun; Yan, Bing-Chao; Li, Xing-Ren; Li, Xiao-Nian; Sun, Han-Dong; Puno, Pema-Tenzin
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 3717 - 3725
• a: 8.3567 ± 0.0002 Å
• b: 8.3567 ± 0.0002 Å
• c: 54.4587 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3803.09 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No