Information card for entry 1559810

Structure parameters

• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: O.O[C@@H]1C[C@](C(C)(C)[C@H]1O)(c1ccc(C)cc1)C
• 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: 6.3065 ± 0.0003 Å
• b: 7.0893 ± 0.0003 Å
• c: 32.1064 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1435.43 ± 0.11 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: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No