Information card for entry 2220615

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-Methyl 2-[(3-nitrobenzylidene)aminomethyl]-3-phenylpropenoate
• Formula: C18 H16 N2 O4
• Calculated formula: C18 H16 N2 O4
• SMILES: C(=N\C/C(=C\c1ccccc1)C(=O)OC)/c1cc(N(=O)=O)ccc1
• Title of publication: (<i>E</i>,<i>E</i>)-Methyl 2-[(3-nitrobenzylidene)aminomethyl]-3-phenylpropenoate
• Authors of publication: Bortoluzzi, Adailton J.; Bisol, Tula B.; Sá, Marcus M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o198 - o199
• a: 8.6035 ± 0.0012 Å
• b: 8.7829 ± 0.0014 Å
• c: 12.468 ± 0.0014 Å
• α: 79.275 ± 0.018°
• β: 76.526 ± 0.013°
• γ: 63.158 ± 0.014°
• Cell volume: 813.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes