Information card for entry 2242581

Structure parameters

• Chemical name: Methyl 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate
• Formula: C16 H14 Br N3 O5
• Calculated formula: C16 H14 Br N3 O5
• SMILES: c1c(cc(c(c1)N/N=C/c1c(ccc(c1)Br)OC)N(=O)=O)C(=O)OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of methyl 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate
• Authors of publication: Malek, Tanvirbanu J.; Gandhi, Sahaj A.; Barot, Vijay; Patel, Mukesh; Patel, Urmila H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1239 - 1243
• a: 8.3262 ± 0.0011 Å
• b: 14.8369 ± 0.0019 Å
• c: 14.0764 ± 0.0013 Å
• α: 90°
• β: 106.558 ± 0.014°
• γ: 90°
• Cell volume: 1666.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1859
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes