Information card for entry 2023313

Structure parameters

• Common name: Ethyl 5-amino-2-bromoisonicotinate
• Chemical name: Ethyl 5-amino-2-bromopyridine-4-carboxylate
• Formula: C8 H9 Br N2 O2
• Calculated formula: C8 H9 Br N2 O2
• SMILES: Brc1ncc(N)c(c1)C(=O)OCC
• Title of publication: Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate
• Authors of publication: Mahadevaiah, Harish Kumar; Shivanna, Harishkumar; Hanumaiah, Anil Kumar; Hirehalli Chikkegowda, Devarajegowda; Bandrehalli Siddagangaiah, Palakshamurthy
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 4.1538 ± 0.0009 Å
• b: 8.9978 ± 0.0016 Å
• c: 25.487 ± 0.005 Å
• α: 90°
• β: 92.468 ± 0.007°
• γ: 90°
• Cell volume: 951.7 ± 0.3 ų
• Cell temperature: 567 ± 2 K
• Ambient diffraction temperature: 567 ± 2 K
• Number of distinct elements: 5
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No