Crystallography Open Database

Information card for entry 2010567

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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 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 F_obs	Yes

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