Information card for entry 2243660

Structure parameters

• Common name: (2-(4-Bromobenzoyloxy)acetamide) 4-Bromo-benzoic acid carbamoylmethyl ester
• Chemical name: 2-Amino-2-oxoethyl 4-bromobenzoate
• Formula: C9 H8 Br N O3
• Calculated formula: C9 H8 Br N O3
• SMILES: Brc1ccc(cc1)C(=O)OCC(=O)N
• Title of publication: Crystal structures of 2-amino-2-oxoethyl 4-bromobenzoate, 2-amino-2-oxoethyl 4-nitrobenzoate and 2-amino-2-oxoethyl 4-aminobenzoate monohydrate
• Authors of publication: Sapayev, F. A.; Okmanov, R. Ya.; Kholikov, T. S.; Tadjimukhamedov, Kh. S.; Tashkhodjaev, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1805 - 1809
• a: 18.623 ± 0.004 Å
• b: 4.8255 ± 0.001 Å
• c: 23.195 ± 0.005 Å
• α: 90°
• β: 112.96 ± 0.03°
• γ: 90°
• Cell volume: 1919.3 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes