Information card for entry 2217475

Structure parameters

• Chemical name: Methyl 4-chloro-3-nitrobenzoate
• Formula: C8 H6 Cl N O4
• Calculated formula: C8 H6 Cl N O4
• SMILES: COC(=O)c1ccc(c(c1)N(=O)=O)Cl
• Title of publication: Methyl 4-chloro-3-nitrobenzoate
• Authors of publication: Liu, Bo-Nian; Tang, Shi-Gui; Li, Hao-Yuan; Xu, Ye-Ming; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o456 - o456
• a: 7.338 ± 0.001 Å
• b: 7.48 ± 0.001 Å
• c: 9.715 ± 0.002 Å
• α: 98.39 ± 0.03°
• β: 94.89 ± 0.03°
• γ: 118.95 ± 0.03°
• Cell volume: 454.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes