Information card for entry 2008597

Structure parameters

• Chemical name: 6-t-butyl-3-(N,N-dimethylcarbamoyl)pyridine
• Formula: C12 H18 N2 O
• Calculated formula: C12 H18 N2 O
• SMILES: CN(C(=O)c1ccc(nc1)C(C)(C)C)C
• Title of publication: Unexpectedly produced 2-<i>tert</i>-butyl-5-(<i>N</i>,<i>N</i>-dimethylcarbamoyl)pyridine from 2-chloro-3-(<i>N</i>,<i>N</i>-dimethylcarbamoyl)pyridine with a <i>tert</i>-butyl Grignard reagent
• Authors of publication: Yuji Mikata; Ryoko Maesaki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 973 - 975
• a: 7.712 ± 0.005 Å
• b: 9.617 ± 0.005 Å
• c: 16.155 ± 0.003 Å
• α: 90°
• β: 101.88 ± 0.03°
• γ: 90°
• Cell volume: 1172.5 ± 1 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.0847
• Goodness-of-fit parameter for all reflections: 1.419
• Goodness-of-fit parameter for significantly intense reflections: 1.42
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No