Information card for entry 7159141

Structure parameters

• Formula: C21 H31 N O3
• Calculated formula: C21 H31 N O3
• SMILES: Oc1c2c(c3c(c1)C(C)(CCC3)C)CC[C@@]([C@H]2NC(=O)C)(C=C)C.O
• Title of publication: 20-<i>nor</i>-Isopimarane and isopimarane diterpenoids produced by <i>Aspergillus</i> sp. WT03.
• Authors of publication: Tao, Qiaoqiao; Sang, Yining; Han, Tao; Zhou, Hongling; Zhang, Peng; Cai, Xiaofeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1895 - 1902
• a: 6.7853 ± 0.0001 Å
• b: 9.8587 ± 0.0001 Å
• c: 28.5856 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.21 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No