Crystallography Open Database

Information card for entry 1552555

Preview

Coordinates	1552555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl2 N4 O S2
Calculated formula	C19 H14 Cl2 N4 O S2
SMILES	s1nc(Cl)c(Cl)c1c1nc(sc1)C1CCN(CC1)C(=O)c1ccc(cc1)C#N
Title of publication	Discovery of Novel Piperidinylthiazole Derivatives As Broad-Spectrum Fungicidal Candidates.
Authors of publication	Wu, Qifan; Zhao, Bin; Fan, Zhijin; Guo, Xiaofeng; Yang, Dongyan; Zhang, Nailou; Yu, Bin; Zhou, Shuang; Zhao, Jiabao; Chen, Fan
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2019
Journal volume	67
Journal issue	5
Pages of publication	1360 - 1370
a	19.735 ± 0.007 Å
b	7.1382 ± 0.0019 Å
c	13.804 ± 0.004 Å
α	90°
β	95.834 ± 0.009°
γ	90°
Cell volume	1934.5 ± 1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.0354
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
222058 (current)	2019-11-03	cif/ Adding structures of 1552555 via cif-deposit CGI script.	1552555.cif