Information card for entry 2017312

Structure parameters

• Chemical name: 2-{2-[2-(4-Methoxybenzoyl)ethylamino]-4-nitroanilino}ethyl acetate
• Formula: C20 H23 N3 O6
• Calculated formula: C20 H23 N3 O6
• SMILES: C(=O)(CCNc1c(ccc(c1)N(=O)=O)NCCOC(=O)C)c1ccc(cc1)OC
• Title of publication: 2-{2-[2-(4-Methoxybenzoyl)ethylamino]-4-nitroanilino}ethyl acetate: complex sheets built from five independent hydrogen bonds
• Authors of publication: Insuasty, Braulio; Caldfas, Yupanqui; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o483 - o486
• a: 34.3729 ± 0.0017 Å
• b: 8.7718 ± 0.0005 Å
• c: 13.6662 ± 0.0009 Å
• α: 90°
• β: 111.847 ± 0.002°
• γ: 90°
• Cell volume: 3824.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes