Information card for entry 2010567
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 Å3 |
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 |
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