Information card for entry 2221394

Structure parameters

• Chemical name: Methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate
• Formula: C12 H14 Cl N O6
• Calculated formula: C12 H14 Cl N O6
• SMILES: ClCCCOc1cc(N(=O)=O)c(C(=O)OC)cc1OC
• Title of publication: Methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate
• Authors of publication: Zhang, Min; Lu, Ran-zhe; Han, Lu-na; Wei, Wen-bin; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o781
• a: 23.15 ± 0.005 Å
• b: 15.013 ± 0.003 Å
• c: 8.07 ± 0.0016 Å
• α: 90°
• β: 93.42 ± 0.03°
• γ: 90°
• Cell volume: 2799.7 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes