Crystallography Open Database

Information card for entry 8105215

Preview

Coordinates	8105215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Cl2 N4 O2
Calculated formula	C15 H16 Cl2 N4 O2
Title of publication	The crystal structure of (4SR)-7-(3,4-dichlorobenzyl)-4,8,8-trimethyl-7,8-dihydroimidazo[5,1c][1,2,4]triazine-3,6(2H,4H)-dione, C15H16Cl2N4O2
Authors of publication	Tzvetkov, Nikolay T.; Peeva, Martina I.; Tsakovska, Ivanka; Milella, Luigi; Pajeva, Ilza; Stammler, Hans-Georg
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	319 - 321
a	26.2014 ± 0.0007 Å
b	7.5932 ± 0.0001 Å
c	17.9766 ± 0.0004 Å
α	90°
β	109.217 ± 0.003°
γ	90°
Cell volume	3377.2 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0608
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275328 (current)	2022-05-11	cif/ Adding structures of 8105215 via cif-deposit CGI script.	8105215.cif