Information card for entry 2214319

Structure parameters

• Chemical name: Methyl 3-nitro-4-propoxybenzoate
• Formula: C11 H13 N O5
• Calculated formula: C11 H13 N O5
• SMILES: O(CCC)c1c(N(=O)=O)cc(cc1)C(=O)OC
• Title of publication: Methyl 3-nitro-4-propoxybenzoate
• Authors of publication: Sheng-Yin Zhao; Shi-Wei Mou; Shu-Hui Zhao; Wei-Min Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3269 - o3269
• a: 6.9732 ± 0.0006 Å
• b: 12.3149 ± 0.0011 Å
• c: 13.6851 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1175.2 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes