Information card for entry 2231941

Structure parameters

• Chemical name: Ethyl 4-[3-(1<i>H</i>-imidazol-1-yl)propylamino]-3-nitrobenzoate
• Formula: C15 H18 N4 O4
• Calculated formula: C15 H18 N4 O4
• SMILES: O=N(=O)c1c(NCCCn2ccnc2)ccc(c1)C(=O)OCC
• Title of publication: Ethyl 4-[3-(1<i>H</i>-imidazol-1-yl)propylamino]-3-nitrobenzoate
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Loh, Wan-Sin; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2606
• a: 8.486 ± 0.0004 Å
• b: 8.6175 ± 0.0004 Å
• c: 11.7507 ± 0.0006 Å
• α: 77.489 ± 0.001°
• β: 81.732 ± 0.001°
• γ: 67.977 ± 0.001°
• Cell volume: 775.83 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes