Information card for entry 2243642

Structure parameters

• Chemical name: <i>N</i>-{3-[(4-Methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide
• Formula: C21 H17 N3 O5
• Calculated formula: C21 H17 N3 O5
• SMILES: O=N(=O)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1ccc(OC)cc1
• Title of publication: Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking of <i>N</i>-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa
• Authors of publication: Moreno-Fuquen, Rodolfo; Hurtado-Angulo, Mario; Arango-Daraviña, Kevin; Bain, Gavin; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1762 - 1767
• a: 7.2948 ± 0.0003 Å
• b: 7.1242 ± 0.0003 Å
• c: 16.8297 ± 0.0007 Å
• α: 90°
• β: 97.644 ± 0.003°
• γ: 90°
• Cell volume: 866.86 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes