Information card for entry 2234602

Structure parameters

• Common name: 1-Methyl-3,4,5,6-tetrahydropyrimidin-2-one
• Chemical name: 1-Methyl-1,3-diazinan-2-one
• Formula: C5 H10 N2 O
• Calculated formula: C5 H10 N2 O
• SMILES: O=C1NCCCN1C
• Title of publication: 1-Methyl-1,3-diazinan-2-one
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1478
• a: 5.8479 ± 0.0002 Å
• b: 13.3438 ± 0.0006 Å
• c: 15.0883 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.39 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes