Information card for entry 2211400

Structure parameters

• Common name: Aniline derivative
• Chemical name: Ethyl 2-acetyl-3-anilinobutanoate
• Formula: C14 H19 N O3
• Calculated formula: C14 H19 N O3
• SMILES: c1(ccccc1)N[C@@H](C)[C@@H](C(=O)C)C(=O)OCC.c1(ccccc1)N[C@H](C)[C@H](C(=O)C)C(=O)OCC
• Title of publication: Ethyl 2-acetyl-3-anilinobutanoate
• Authors of publication: S. Priya; S. Sinha; V. Vijayakumar; T. Narasimhamurthy; T. Vijay; R. S. Rathore
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5367 - o5368
• a: 8.045 ± 0.002 Å
• b: 9.39 ± 0.002 Å
• c: 10.419 ± 0.003 Å
• α: 72.77 ± 0.01°
• β: 77.68 ± 0.01°
• γ: 69.49 ± 0.01°
• Cell volume: 698.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes