Information card for entry 2221192

Structure parameters

• Chemical name: <i>rac</i>-<i>N</i>-{6-[Bromo(hydroxy)methyl]-2-pyridyl}pivalamide
• Formula: C11 H15 Br N2 O2
• Calculated formula: C11 H15 Br N2 O2
• SMILES: C(c1cccc(n1)NC(=O)C(C)(C)C)(O)Br
• Title of publication: <i>rac</i>-<i>N</i>-{6-[Bromo(hydroxy)methyl]-2-pyridyl}pivalamide
• Authors of publication: Knight, James C.; Saad, Fawaz A.; Amoroso, Angelo J.; Kariuki, Benson M.; Coles, Simon J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o647
• a: 13.298 ± 0.0005 Å
• b: 10.0848 ± 0.0003 Å
• c: 9.489 ± 0.0003 Å
• α: 90°
• β: 106.858 ± 0.001°
• γ: 90°
• Cell volume: 1217.86 ± 0.07 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: 0.0822
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes