Crystallography Open Database

Information card for entry 1569779

Preview

Coordinates	1569779.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxylate
Formula	C16 H16 N4 O3
Calculated formula	C16 H16 N4 O3
Title of publication	Methyl 1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxyl-ate: a combined X-ray and DFT study.
Authors of publication	Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	Pt 1
Pages of publication	x230025
a	9.3758 ± 0.0007 Å
b	4.7862 ± 0.0003 Å
c	32.764 ± 0.002 Å
α	90°
β	96.34 ± 0.003°
γ	90°
Cell volume	1461.27 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286010 (current)	2023-09-05	cif/ Adding structures of 1569779 via cif-deposit CGI script.	1569779.cif