Information card for entry 2221080

Structure parameters

• Chemical name: Methyl 5-methoxy-2-nitro-4-[3-(piperidin-1-yl)propoxy]benzoate
• Formula: C17 H24 N2 O6
• Calculated formula: C17 H24 N2 O6
• SMILES: O(C)C(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1N(=O)=O
• Title of publication: Methyl 5-methoxy-2-nitro-4-[3-(piperidin-1-yl)propoxy]benzoate
• 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: 3
• Pages of publication: o558
• a: 10.073 ± 0.002 Å
• b: 11.14 ± 0.002 Å
• c: 16.161 ± 0.003 Å
• α: 90°
• β: 97.23 ± 0.03°
• γ: 90°
• Cell volume: 1799.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1186
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes