Information card for entry 2006961

Structure parameters

• Formula: C16 H16 Br N O3
• Calculated formula: C16 H16 Br N O3
• SMILES: COc1cc(C(=O)Nc2ccccc2C)c(cc1OC)Br
• Title of publication: <i>N</i>-(<i>o</i>-Tolyl)-2-bromo-4,5-dimethoxybenzamide
• Authors of publication: Rivera-Gandia, Joel; Morales, Neftali; Cox, Osvaldo; Huang, Songping D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 69 - 71
• a: 9.022 ± 0.003 Å
• b: 11.615 ± 0.004 Å
• c: 14.787 ± 0.006 Å
• α: 90°
• β: 99.44 ± 0.04°
• γ: 90°
• Cell volume: 1528.6 ± 1 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295.2 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 significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for significantly intense reflections: 2.425
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No