Information card for entry 2101650

Structure parameters

• Formula: C5 H9 N O
• Calculated formula: C5 H9 N O
• SMILES: O=C1CCCN1C
• Title of publication: Methyl group conformation-determining intermolecular C‒H···O hydrogen bonds: structure of <i>N</i>-methyl-2-pyrrolidone
• Authors of publication: Müller, G.; Lutz, M.; Harder, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1014 - 1022
• a: 6.221 ± 0.003 Å
• b: 12.076 ± 0.002 Å
• c: 7.529 ± 0.004 Å
• α: 90°
• β: 111.03 ± 0.02°
• γ: 90°
• Cell volume: 527.9 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.1146
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No