Information card for entry 2010567

Structure parameters

• Chemical name: 6-Cyano-2,3-dihydro-2-(tertiobutyloxy)methyl-5H-oxazolo[3,2-a]pyrimidin-5-one,
• Formula: C12 H15 N3 O3
• Calculated formula: C12 H15 N3 O3
• SMILES: CC(C)(C)OCC1Oc2n(C1)c(=O)c(cn2)C#N
• Title of publication: 2-<i>tert</i>-Butyloxymethyl-6-cyano-2,3-dihydro-5<i>H</i>-oxazolo[3,2-<i>a</i>]pyrimidin-5-one
• Authors of publication: Chaimbault, Corinne; Leger, Jean Michel; Bosc, Jean-Jacques; Jarry, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: e29 - e30
• a: 11.903 ± 0.001 Å
• b: 10.895 ± 0.002 Å
• c: 10.343 ± 0.001 Å
• α: 90°
• β: 109.76 ± 0.01°
• γ: 90°
• Cell volume: 1262.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes