Crystallography Open Database

Information card for entry 1546981

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Structure parameters

Formula	C16 H20 N6 O6 S
Calculated formula	C16 H20 N6 O6 S
SMILES	S(=O)(=O)(c1cc(N(C)C)ccc1C(=O)OC)NC(=O)Nc1nc(nc(n1)OC)C
Title of publication	Research on Controllable Degradation of Novel Sulfonylurea Herbicides in Acidic and Alkaline Soils.
Authors of publication	Zhou, Shaa; Hua, Xue-Wen; Wei, Wei; Gu, Yu-Cheng; Liu, Xiao-Qing; Chen, Jing-Huo; Chen, Ming-Gui; Xie, Yong-Tao; Zhou, Sha; Meng, Xiang-De; Zhang, Yan; Li, Yong-Hong; Wang, Bao-Lei; Song, Hai-Bin; Li, Zheng-Ming
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2017
Journal volume	65
Journal issue	35
Pages of publication	7661 - 7668
a	13.5479 ± 0.0019 Å
b	9.9822 ± 0.0012 Å
c	15.552 ± 0.002 Å
α	90°
β	114.145 ± 0.003°
γ	90°
Cell volume	1919.2 ± 0.4 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	0.1269
Residual factor for significantly intense reflections	0.1195
Weighted residual factors for significantly intense reflections	0.3439
Weighted residual factors for all reflections included in the refinement	0.3482
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546981.cif
200441	2017-09-11	cif/ Adding structures of 1546981 via cif-deposit CGI script.	1546981.cif