Information card for entry 1555159

Structure parameters

• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: O1[C@@H]2[C@@H]3OC(=O)[C@]12CC/C=C(\CC1=C3C(=O)C2=C(C1=O)C=CCCN2)C
• Title of publication: Clavipines A–C, antiproliferative meroterpenoids with a fused azepine skeleton from the basidiomycete Clitocybe clavipes
• Authors of publication: Sun, Zhaocui; Zhu, Nailiang; Zhou, Man; Huo, Xiaowei; Wu, Haifeng; Tian, Yu; Yang, Junshan; Ma, Guoxu; Yang, Yan-Long; Xu, Xudong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3759
• a: 10.0737 ± 0.0005 Å
• b: 6.1334 ± 0.00019 Å
• c: 13.8766 ± 0.0006 Å
• α: 90°
• β: 107.776 ± 0.005°
• γ: 90°
• Cell volume: 816.45 ± 0.06 ų
• Cell temperature: 109.2 ± 0.5 K
• Ambient diffraction temperature: 109.2 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No