Information card for entry 2012239

Structure parameters

• Chemical name: 2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine-butane-2,3-dione monoxime (1/1)
• Formula: C13 H26 N4 O3
• Calculated formula: C13 H26 N4 O3
• SMILES: ON=C(C)C1(NCC(CN1)(C)C)C.ON=C(C(=O)C)C
• Title of publication: 2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine‒butane-2,3-dione monooxime (1/1)
• Authors of publication: Elerman, Yalc̨ın; Kara, Hülya; Prout, Keith; Johnston, Andrew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1222 - 1224
• a: 6.463 ± 0.0003 Å
• b: 8.308 ± 0.0005 Å
• c: 16.353 ± 0.0009 Å
• α: 77.095 ± 0.003°
• β: 86.747 ± 0.003°
• γ: 67.554 ± 0.003°
• Cell volume: 790.65 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No