Crystallography Open Database

Information card for entry 2103869

Preview

Structure parameters

Chemical name	2-Amino-6-benzyloxy-4-(N-butylamino)-5-nitrosopyrimidine
Formula	C15 H19 N5 O2
Calculated formula	C15 H19 N5 O2
SMILES	n1c(N)nc(NCCCC)c(N=O)c1OCc1ccccc1
Title of publication	Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines
Authors of publication	Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	2
Pages of publication	263 - 276
a	7.6146 ± 0.0002 Å
b	13.7686 ± 0.0004 Å
c	16.1215 ± 0.0005 Å
α	90°
β	116.618 ± 0.0015°
γ	90°
Cell volume	1511.08 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0659
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.