Information card for entry 1555173

Structure parameters

• Formula: C24 H32 O5
• Calculated formula: C24 H32 O5
• SMILES: O(CC1=C[C@]2(O)[C@@]3(O[C@@H]3C1=O)CC1=C(CC[C@H]3C(C)(C)CCC[C@]13C)C2)C(=O)C
• 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: 25.9119 ± 0.0007 Å
• b: 7.4654 ± 0.0002 Å
• c: 11.5725 ± 0.0003 Å
• α: 90°
• β: 107.999 ± 0.001°
• γ: 90°
• Cell volume: 2129.06 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No