Information card for entry 2216534

Structure parameters

• Chemical name: (<i>E</i>)-Ethyl 2-[2-(bromomethyl)phenyl]-2-(methoxyimino)acetate
• Formula: C12 H14 Br N O3
• Calculated formula: C12 H14 Br N O3
• SMILES: CCOC(=O)/C(=N/OC)c1ccccc1CBr
• Title of publication: (<i>E</i>)-Ethyl 2-[2-(bromomethyl)phenyl]-2-(methoxyimino)acetate
• Authors of publication: Liang-zhong Xu; Wen-Zhao Bi; Kai Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4686 - o4686
• a: 7.773 ± 0.002 Å
• b: 8.443 ± 0.002 Å
• c: 10.472 ± 0.003 Å
• α: 78.982 ± 0.005°
• β: 85.344 ± 0.005°
• γ: 86.869 ± 0.006°
• Cell volume: 671.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes