Information card for entry 2243261

Structure parameters

• Chemical name: 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
• Formula: C8 H7 N O5
• Calculated formula: C8 H7 N O5
• SMILES: Oc1c(N(=O)=O)cc(cc1OC)C=O
• Title of publication: Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
• Authors of publication: Vusak, Vitomir; Vusak, Darko; Molcanov, Kresimir; Ernest, Mestrovic
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 239 - 244
• a: 6.8249 ± 0.0002 Å
• b: 14.3395 ± 0.0005 Å
• c: 8.9089 ± 0.0003 Å
• α: 90°
• β: 106.678 ± 0.004°
• γ: 90°
• Cell volume: 835.2 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes