Crystallography Open Database

Information card for entry 1545109

Preview

Coordinates	1545109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O4 S
Calculated formula	C15 H16 N4 O4 S
SMILES	s1nnc(C)c1/C=N/OCc1ccccc1/C(=N\OC)C(=O)OC
Title of publication	Synthesis of 1,2,3-Thiadizole and Thiazole Based Strobilurins as Potent Fungicide Candidates.
Authors of publication	Chen, Lai; Zhu, Yu-Jie; Fan, Zhijin; Guo, Xiao-Feng; Zhang, Zhi-Ming; Xu, Jing-Hua; Song, Ying-Qi; Morzherin, Yury Yurievich; Belskaya, Nataliya P.; Bakulev, Vasiliy A.
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2017
a	7.9986 ± 0.0016 Å
b	10.37 ± 0.002 Å
c	11.701 ± 0.002 Å
α	106.83 ± 0.03°
β	106.02 ± 0.03°
γ	104.49 ± 0.03°
Cell volume	833.4 ± 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	0.0483
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
190790 (current)	2017-01-21	cif/ Adding structures of 1545109 via cif-deposit CGI script.	1545109.cif