Information card for entry 2224763

Structure parameters

• Common name: 9,10-dibromo-4β-acetoxy-9,10-dibromo-12,13-epoxytrichothec
• Chemical name: 9,10-dibromo-12,13-epoxytrichothec-9-en-4β-yl acetate
• Formula: C17 H24 Br2 O4
• Calculated formula: C17 H24 Br2 O4
• SMILES: Br[C@@H]1[C@H]2O[C@H]3[C@]4(OC4)[C@@]([C@]2(CC[C@]1(Br)C)C)([C@H](OC(=O)C)C3)C
• Title of publication: Dihalogenated trichodermin (4β-acetoxy-9,10-dibromo-12,13-epoxytrichothec)
• Authors of publication: Zhao, Jin-Hao; Zhou, Yong; Zhang, Jian-Gong; Cheng, Jing-Li; Lin, Fu-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o210
• a: 10.012 ± 0.0004 Å
• b: 8.3397 ± 0.0004 Å
• c: 11.1235 ± 0.0006 Å
• α: 90°
• β: 106.622 ± 0.001°
• γ: 90°
• Cell volume: 889.97 ± 0.07 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes