Crystallography Open Database

Information card for entry 1551722

Preview

Coordinates	1551722.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8-(6-Chloro-p yridin-3-ylmethyl)-2,6,7,8-tetrahydro- imidazo[2,1-c][1,2,6-Chloropyridyl-3-yl-4] triazin-3-one
Formula	C11 H12 Cl N5 O
Calculated formula	C11 H12 Cl N5 O
SMILES	Clc1ncc(cc1)CN1CCN2CC(=O)NN=C12
Title of publication	Crystal Structure of 8-(6-Chloro-pyridin-3-ylmethyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,6-chloropyridyl-3-yl-4] triazin-3-one
Authors of publication	KAPOOR, Kamini; GUPTA, Vivek K.; DESHMUKH, Madhukar B.; SRIPANAVAR, Chaten S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	55
a	10.1095 ± 0.0003 Å
b	10.4038 ± 0.0003 Å
c	11.9047 ± 0.0003 Å
α	90°
β	101.013 ± 0.003°
γ	90°
Cell volume	1229.04 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0465
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216334 (current)	2019-06-20	cif/ Adding structures of 1551722 via cif-deposit CGI script.	1551722.cif