Information card for entry 2217924

Structure parameters

• Common name: Trichodermin
• Chemical name: 4β-aceoxy-12,13-epoxytrichothec-9-ene
• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: C[C@@]12[C@]3(CCC(=C[C@H]3O[C@@H]([C@]31CO3)C[C@H]2OC(=O)C)C)C
• Title of publication: Trichodermin (4β-acetoxy-12,13-epoxytrichothec-9-ene)
• Authors of publication: Chen, Shao-Yuan; Zhang, Chu-Long; Chen, Yu-Zhe; Lin, Fu-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o702
• a: 7.0127 ± 0.0003 Å
• b: 8.4102 ± 0.0003 Å
• c: 26.2786 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549.86 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes