Information card for entry 1555160

Structure parameters

• Common name: clavilactone A
• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: Oc1ccc(O)c2c1[C@H]1OC(=O)[C@@]3(O[C@H]13)CC/C=C(\C2)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: 8.594 ± 0.0003 Å
• b: 11.8962 ± 0.0008 Å
• c: 13.1105 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.36 ± 0.11 ų
• Cell temperature: 109.65 ± 0.1 K
• Ambient diffraction temperature: 109.65 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No