Information card for entry 1559808

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: OCC1=C[C@@]23O[C@@H]4C[C@@H](O)[C@@](C)([C@@]4(O2)CO)[C@@]3(C)CC1
• Title of publication: Antifungal and Antimicroalgal Trichothecene Sesquiterpenes from the Marine Algicolous Fungus <i>Trichoderma brevicompactum</i> A-DL-9-2.
• Authors of publication: Shi, Zhen-Zhen; Liu, Xiang-Hong; Li, Xiao-Nian; Ji, Nai-Yun
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2020
• Journal volume: 68
• Journal issue: 52
• Pages of publication: 15440 - 15448
• a: 6.6263 ± 0.0001 Å
• b: 12.3911 ± 0.0002 Å
• c: 16.6583 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1367.77 ± 0.04 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: 0.028
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No