Information card for entry 2227070

Structure parameters

• Common name: Trichodermin
• Chemical name: 12,13-epoxytrichothec-9-en-4β-yl 4-fluorobenzoate
• Formula: C22 H25 F O4
• Calculated formula: C22 H25 F O4
• SMILES: O(C(=O)c1ccc(F)cc1)[C@H]1[C@@]2([C@@]3([C@H](O[C@H](C1)[C@@]12OC1)C=C(CC3)C)C)C
• Title of publication: Trichodermin (12,13-epoxytrichethec-9-en-4β-yl 4-fluorobenzoate)
• Authors of publication: Xu, Xu-hui; Wang, Zong-cheng; Cheng, Jing-li; Zhou, Yong; Zhao, Jin-hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2097
• a: 8.1643 ± 0.0004 Å
• b: 9.9979 ± 0.0004 Å
• c: 23.6503 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.48 ± 0.14 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes