Crystallography Open Database

Information card for entry 8106921

Preview

Coordinates	8106921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N4 O4 S
Calculated formula	C25 H26 N4 O4 S
SMILES	S1C2=NC(=O)C(=NN2C(=C1)c1ccccc1OCC(=O)N(CC)CC)Cc1ccc(OC)cc1
Title of publication	Crystal structure of N,N-diethyl-2-(2-(6-(4-methoxybenzyl)-7-oxo-7H-thiazolo[3,3-b][1,2,4]triazin-3-yl)phenoxy)acetamide, C25H26N4O4S
Authors of publication	Liu, Si-Jie; Shang, Ruo-Feng; Jia, PengFei; Wang, Xin; Song, Yu-Pin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	499 - 501
a	8.6698 ± 0.0017 Å
b	9.4692 ± 0.0019 Å
c	14.855 ± 0.003 Å
α	87.8 ± 0.03°
β	76.32 ± 0.03°
γ	77.88 ± 0.03°
Cell volume	1158.4 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0525
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
281813 (current)	2023-03-10	cif/ Adding structures of 8106921 via cif-deposit CGI script.	8106921.cif