Information card for entry 1555174

Structure parameters

• Chemical name: expanstine D
• Formula: C22 H30.66667 O4.33333
• Calculated formula: C22 H30.6667 O4.33333
• SMILES: OCC1=C[C@]23OC[C@]42[C@@H]([C@@]2([C@H](C(C)(CCC2)C)CC4)C)C[C@@]23O[C@@H]2C1=O.O
• Title of publication: Expanstines A–D: four unusual isoprenoid epoxycyclohexenones generated by Penicillium expansum YJ-15 fermentation and photopromotion
• Authors of publication: Wang, Jia-Peng; Shu, Yan; Liu, Shi-Xi; Hu, Jun-Tao; Sun, Cheng-Tong; Zhou, Hao; Gan, Dong; Cai, Xue-Yun; Pu, Wei; Cai, Le; Ding, Zhong-Tao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 3839
• a: 12.7263 ± 0.0005 Å
• b: 18.5197 ± 0.0007 Å
• c: 24.0727 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5673.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0494
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No