Crystallography Open Database

Information card for entry 1552556

Preview

Coordinates	1552556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O2 S
Calculated formula	C16 H18 N2 O2 S
SMILES	s1c(nc(OC)c1C(=O)Nc1cccc2CCCCc12)C
Title of publication	Discovery of Novel Thiazole Carboxamides as Antifungal Succinate Dehydrogenase Inhibitors.
Authors of publication	Guo, Xiaofeng; Zhao, Bin; Fan, Zhijin; Yang, Dongyan; Zhang, Nailou; Wu, Qifan; Yu, Bin; Zhou, Shuang; Kalinina, Tatiana A.; Belskaya, Nataliya P.
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2019
Journal volume	67
Journal issue	6
Pages of publication	1647 - 1655
a	17.488 ± 0.004 Å
b	8.8509 ± 0.0018 Å
c	9.5081 ± 0.0019 Å
α	90°
β	97.51 ± 0.03°
γ	90°
Cell volume	1459.1 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.1005
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2317
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
222059 (current)	2019-11-03	cif/ Adding structures of 1552556 via cif-deposit CGI script.	1552556.cif