Information card for entry 2235645

Structure parameters

• Chemical name: Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate
• Formula: C17 H17 N O5
• Calculated formula: C17 H17 N O5
• SMILES: O=N(=O)c1ccc(cc1)COc1ccc(cc1)CCC(=O)OC
• Title of publication: Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate
• Authors of publication: Servinis, Linden; Fox, Bronwyn L.; Healy, Peter C.; Henderson, Luke C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1997 - o1998
• a: 10.7434 ± 0.0005 Å
• b: 10.9408 ± 0.0005 Å
• c: 14.7225 ± 0.0006 Å
• α: 100.085 ± 0.004°
• β: 102.451 ± 0.004°
• γ: 110.329 ± 0.004°
• Cell volume: 1524.34 ± 0.14 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes