Information card for entry 2004232

Structure parameters

• Formula: C11 H12 Br N O4
• Calculated formula: C11 H12 Br N O4
• SMILES: Brc1c(O)ccc(c1)C/C(=N\O)C(=O)OCC
• Title of publication: Ethyl 3-(3-Bromo-4-hydroxyphenyl)-2(<i>E</i>)-(hydroxyimino)propanoate
• Authors of publication: Rath, N. P.; Boehlow, T. R.; Spilling, C. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2654 - 2656
• a: 9.715 ± 0.002 Å
• b: 5.659 ± 0.002 Å
• c: 22.763 ± 0.005 Å
• α: 90°
• β: 100.1 ± 0.01°
• γ: 90°
• Cell volume: 1232.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No