Information card for entry 4116956

Structure parameters

• Chemical name: 2,2-Dimethyl-4-(2-oxo-1H-6-pyridyl)-3-butynoic acid
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: C(=O)(C(C#Cc1[nH]c(=O)ccc1)(C)C)O
• Title of publication: Acid-Amide Intermolecular Hydrogen Bonding
• Authors of publication: Paul L. Wash; Emily Maverick; John Chiefari; David A. Lightner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 3802 - 3806
• a: 9.3619 ± 0.0006 Å
• b: 5.9057 ± 0.0004 Å
• c: 18.581 ± 0.001 Å
• α: 90°
• β: 95.566 ± 0.002°
• γ: 90°
• Cell volume: 1022.47 ± 0.11 ų
• Cell temperature: 156 ± 2 K
• Number of distinct elements: 4
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.0999
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No