Information card for entry 2232536

Structure parameters

• Common name: 4-(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxytrichodermin
• Chemical name: 8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec- 9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate
• Formula: C33 H31 Cl2 N O6
• Calculated formula: C33 H31 Cl2 N O6
• SMILES: Clc1c(/C=C/C(=O)O[C@@H]2C[C@H]3O[C@H]4[C@@]([C@@]2([C@]23OC2)C)(CC(C(=C4)C)=NOC(=O)/C=C/c2ccccc2Cl)C)cccc1
• Title of publication: 8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec-9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate
• Authors of publication: Xu, Xiao-Jun; Li, Xiao-Liang; Cheng, Jing-li; Zhao, Jin-hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2834
• a: 7.2302 ± 0.0004 Å
• b: 14.4055 ± 0.0006 Å
• c: 14.6663 ± 0.0006 Å
• α: 90°
• β: 94.414 ± 0.001°
• γ: 90°
• Cell volume: 1523.03 ± 0.12 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes