Information card for entry 7226353

Structure parameters

• Chemical name: Lecanicillone A
• Formula: C28 H32 O6
• Calculated formula: C28 H32 O6
• SMILES: o1c(c(c(=O)c2[C@H]3[C@@H]4c5c(=O)c(c(oc5[C@@](C)(CC)C(=O)[C@@H]4[C@H]3C(=O)[C@@](c12)(CC)C)C)C)C)C
• Title of publication: Lecanicillones A‒C, Three Dimeric Isomers of Spiciferone A with Cyclobutane Ring from an Entomopathogenic Fungus Lecanicillium sp. PR-M-3
• Authors of publication: Wang, Zai-ying; Sang, Xia-Nan; Sun, Ke; Huang, Sheng-dong; Chen, Sheng-shuang; Xue, Chunmei; Ban, Lanfeng; Li, Zhanlin; Hua, Huiming; Pei, Yuehu; Bai, Jiao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.0422 ± 0.0002 Å
• b: 6.75793 ± 0.00012 Å
• c: 15.1547 ± 0.0003 Å
• α: 90°
• β: 103.445 ± 0.0019°
• γ: 90°
• Cell volume: 1199.49 ± 0.04 ų
• Cell temperature: 99.5 K
• Ambient diffraction temperature: 99.5 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: 0.0345
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No