Information card for entry 2224902

Structure parameters

• Chemical name: Ethyl 2-acetyl-3-(4-bromoanilino)butanoate
• Formula: C14 H18 Br N O3
• Calculated formula: C14 H18 Br N O3
• SMILES: c1(ccc(cc1)Br)N[C@H](C)[C@H](C(=O)C)C(=O)OCC.c1(ccc(cc1)Br)N[C@@H](C)[C@@H](C(=O)C)C(=O)OCC
• Title of publication: Ethyl 2-acetyl-3-(4-bromoanilino)butanoate
• Authors of publication: Reddy, D. Ravi Kishore; V.Vijayakumar; Suresh, J.; Narasimhamurthy, T.; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o296
• a: 6.9107 ± 0.0003 Å
• b: 10.1549 ± 0.0004 Å
• c: 11.6457 ± 0.0005 Å
• α: 88.104 ± 0.002°
• β: 81.932 ± 0.002°
• γ: 72.872 ± 0.002°
• Cell volume: 773.26 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes