Information card for entry 4027740

Structure parameters

• Formula: C5 H7 N3 O
• Calculated formula: C5 H7 N3 O
• SMILES: O=C(NC)n1cncc1
• Title of publication: Synthesis and Reactivity of N-Alkyl Carbamoylimidazoles: Development of N-Methyl Carbamoylimidazole as a Methyl Isocyanate Equivalent
• Authors of publication: Petar A. Duspara; Md. Sadequl Islam; Alan J. Lough; Robert A. Batey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10362 - 10368
• a: 11.4952 ± 0.0012 Å
• b: 6.768 ± 0.0009 Å
• c: 15.439 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0644
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No