Information card for entry 2230523

Structure parameters

• Chemical name: 4-Methoxy-3-(4-nitrobenzyloxy)benzaldehyde
• Formula: C15 H13 N O5
• Calculated formula: C15 H13 N O5
• SMILES: N(=O)(=O)c1ccc(COc2cc(ccc2OC)C=O)cc1
• Title of publication: 4-Methoxy-3-(4-nitrobenzyloxy)benzaldehyde
• Authors of publication: Duan, Zhong-Yu; Ma, Guo-Li; Yang, Li-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1377
• a: 6.853 ± 0.001 Å
• b: 11.994 ± 0.002 Å
• c: 16.405 ± 0.003 Å
• α: 90°
• β: 98.28 ± 0.03°
• γ: 90°
• Cell volume: 1334.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes