Crystallography Open Database

Information card for entry 2023362

2023361 << 2023362 >> 2023363

Preview

Coordinates	2023362.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,2,2-Trichloroethyl <i>N</i>-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
Formula	C14 H14 Cl3 N5 O3
Calculated formula	C14 H14 Cl3 N5 O3
Title of publication	Synthesis and crystal structure of 2,2,2-trichloroethyl N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
Authors of publication	Voss, J.; Stammler, H.G.; Sewald, N.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	2
a	5.6812 ± 0.00009 Å
b	9.79735 ± 0.00016 Å
c	30.9679 ± 0.0007 Å
α	84.834 ± 0.0016°
β	86.9814 ± 0.0016°
γ	83.8568 ± 0.0014°
Cell volume	1705.22 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0715
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.2018
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
297454 (current)	2025-01-24	cif/ Adding structures of 2023362 via cif-deposit CGI script.	2023362.cif