Information card for entry 2218069

Structure parameters

• Chemical name: 3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
• Formula: C4 H8 N2 O
• Calculated formula: C4 H8 N2 O
• SMILES: O=C1NCCCN1
• Title of publication: Low-temperature redetermination of 3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
• Authors of publication: Rizal, Mohd. Razali; Azizul, Isha; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o914
• a: 9.9958 ± 0.0001 Å
• b: 7.1327 ± 0.0001 Å
• c: 6.7365 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 480.293 ± 0.011 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes