Information card for entry 1558289

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O(C)CC1=C2[C@@]3(O[C@@]4(C(=CC(=O)[C@@]4(C2=O)C)C(C)C)C[C@H](O)[C@@H]3C)CC1
• Title of publication: Modified Fusicoccane-Type Diterpenoids from <i>Alternaria brassicicola</i>.
• Authors of publication: Li, Fengli; Lin, Shuang; Zhang, Sitian; Pan, Lifen; Chai, Chenwei; Su, Jun-Cheng; Yang, Beiye; Liu, Junjun; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 1931 - 1938
• a: 10.9785 ± 0.0001 Å
• b: 7.5525 ± 0.0001 Å
• c: 11.4085 ± 0.0001 Å
• α: 90°
• β: 99.327 ± 0.001°
• γ: 90°
• Cell volume: 933.431 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No