Crystallography Open Database

Information card for entry 1564222

Preview

Coordinates	1564222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl N4 O5 S
Calculated formula	C15 H17 Cl N4 O5 S
SMILES	S(=O)(=O)(NC(=O)Nc1nc(cc(OC)n1)C)c1c(OCCCl)cccc1
Title of publication	Discovery of <i>ortho-</i>Alkoxy Substituted Novel Sulfonylurea Compounds That Display Strong Herbicidal Activity against Monocotyledon Grasses.
Authors of publication	Wang, Hai-Lian; Li, Hao-Ran; Zhang, Yi-Chi; Yang, Wen-Tao; Yao, Zheng; Wu, Ren-Jun; Niu, Cong-Wei; Li, Yong-Hong; Wang, Jian-Guo
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2021
a	8.5569 ± 0.0017 Å
b	9.1775 ± 0.0018 Å
c	12.041 ± 0.002 Å
α	86.23 ± 0.03°
β	79.99 ± 0.03°
γ	73.89 ± 0.03°
Cell volume	894.5 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
267680 (current)	2021-07-22	cif/ Adding structures of 1564222 via cif-deposit CGI script.	1564222.cif