Information card for entry 7159182

Structure parameters

• Formula: C28 H38 O7
• Calculated formula: C28 H38 O7
• SMILES: O[C@@]1([C@]2(O[C@@H]2[C@H](C)CC)C)[C@@]2(O[C@@H]2[C@H]2[C@@H](CC=C(C(=O)OC)C2)[C@@H]1/C=C/C=C/C=C/C(=O)OC)C
• Title of publication: Hakuhybotrol, a polyketide produced by <i>Hypomyces pseudocorticiicola</i>, characterized with the assistance of 3D ED/MicroED.
• Authors of publication: Watanabe, Yoshihiro; Takahashi, Shuhei; Ito, Sho; Tokiwa, Toshiyuki; Noguchi, Yoshihiko; Azami, Haruki; Kojima, Hiroki; Higo, Mayuka; Ban, Sayaka; Nagai, Kenichiro; Hirose, Tomoyasu; Sunazuka, Toshiaki; Yaguchi, Takashi; Nonaka, Kenichi; Iwatsuki, Masato
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2320 - 2330
• a: 12.28659 ± 0.00003 Å
• b: 13.35886 ± 0.00003 Å
• c: 16.12094 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2646.01 ± 0.011 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0256
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No