Information card for entry 2225686

Structure parameters

• Chemical name: Ethyl 4-(2-hydroxyethylamino)-3-nitrobenzoate
• Formula: C11 H14 N2 O5
• Calculated formula: C11 H14 N2 O5
• SMILES: O=N(=O)c1cc(ccc1NCCO)C(=O)OCC
• Title of publication: Ethyl 4-(2-hydroxyethylamino)-3-nitrobenzoate
• Authors of publication: Abdul Rahim, Aisyah Saad; Abd Hamid, Shafida; Narendra Babu, Shivanagere Nagojappa; Loh, Wan-Sin; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o846 - o847
• a: 10.6422 ± 0.0006 Å
• b: 14.9954 ± 0.0009 Å
• c: 7.1975 ± 0.0004 Å
• α: 90°
• β: 99.607 ± 0.002°
• γ: 90°
• Cell volume: 1132.5 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes