Information card for entry 2239702

Structure parameters

• Chemical name: 3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide
• Formula: C17 H26 Br N O
• Calculated formula: C17 H26 Br N O
• SMILES: BrCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1
• Title of publication: 3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide
• Authors of publication: Abo-Amer, Anwar; Al-Refai, Mahmoud; Puddephatt, Richard J.; Ali, Basem F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o770
• a: 15.666 ± 0.002 Å
• b: 11.4885 ± 0.0016 Å
• c: 9.7829 ± 0.0014 Å
• α: 90°
• β: 97.436 ± 0.004°
• γ: 90°
• Cell volume: 1745.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes