Crystallography Open Database

Information card for entry 2103873

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Structure parameters

Chemical name	2-Amino-4-(N-butylamino)-6-(3-pyridyl)methoxy-5-nitrosopyrimidine
Formula	C14 H18 N6 O2
Calculated formula	C14 H18 N6 O2
SMILES	n1c(N)nc(NCCCC)c(N=O)c1OCc1cnccc1
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	28.3925 ± 0.0006 Å
b	8.1627 ± 0.0003 Å
c	15.154 ± 0.0005 Å
α	90°
β	121.97 ± 0.0013°
γ	90°
Cell volume	2979.39 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1856
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	0.914
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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