Information card for entry 2234175

Structure parameters

• Chemical name: 4β-Hydroxy-12,13-epoxytrichothec-9-ene
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O1[C@@H]2C[C@@H](O)[C@]([C@]3(CCC(=C[C@@H]13)C)C)([C@]12OC1)C
• Title of publication: 4β-Hydroxy-12,13-epoxytrichothec-9-ene
• Authors of publication: Mao, Bi-Zeng; Huang, Chao; Chen, Yu-Zhe; Lv, Zhen-Er; Chen, Shao-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1195
• a: 7.0236 ± 0.0005 Å
• b: 12.0644 ± 0.001 Å
• c: 32.475 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2751.8 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.1007
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes