Information card for entry 4027647

Structure parameters

• Formula: C6 H7 N3 O
• Calculated formula: C6 H7 N3 O
• SMILES: N(C(=O)C)c1ncccn1
• Title of publication: 2-Acylamino- and 2,4-Bis(acylamino)pyrimidines as Supramolecular Synthons Analyzed by Multiple Noncovalent Interactions. DFT, X-ray Diffraction, and NMR Spectral Studies
• Authors of publication: Borys Ośmiałowski; Erkki Kolehmainen; Satu Ikonen; Arto Valkonen; Adam Kwiatkowski; Izabela Grela; Esa Haapaniemi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9609 - 9619
• a: 5.6718 ± 0.0002 Å
• b: 7.7144 ± 0.0004 Å
• c: 8.1495 ± 0.0003 Å
• α: 68.847 ± 0.003°
• β: 80.1 ± 0.003°
• γ: 71.118 ± 0.003°
• Cell volume: 314.04 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1413
• 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: No