Crystallography Open Database

Information card for entry 7706459

Preview

Coordinates	7706459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 Cl2 N6 O
Calculated formula	C5 H8 Cl2 N6 O
SMILES	[Cl-].[Cl-].O[n+]1c(nc2[nH+]c[nH]c2c1N)N
Title of publication	Mono-N-oxidation of heterocycle-fused pyrimidines.
Authors of publication	Tang, Yongxing; Li, Kejia; Chinnam, Ajay Kumar; Staples, Richard J.; Shreeve, Jean'ne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	6
Pages of publication	2143 - 2148
a	6.3903 ± 0.0002 Å
b	7.8053 ± 0.0002 Å
c	9.9575 ± 0.0002 Å
α	79.811 ± 0.002°
β	75.385 ± 0.002°
γ	76.143 ± 0.002°
Cell volume	463.01 ± 0.02 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262644 (current)	2021-03-05	cif/ Updating files of 7706457, 7706458, 7706459, 7706460 Original log message: Adding full bibliography for 7706457--7706460.cif.	7706459.cif
261129	2021-01-22	cif/ Adding structures of 7706457, 7706458, 7706459, 7706460 via cif-deposit CGI script.	7706459.cif