Crystallography Open Database

Information card for entry 2311419

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Structure parameters

Common name	flucetosulfuron
Chemical name	1-[3-({[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)pyridin-2-yl]-\ 2-fluoropropyl 2-methoxyacetate
Formula	C18 H22 F N5 O8 S
Calculated formula	C18 H22 F N5 O8 S
SMILES	S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1c(nccc1)[C@H](OC(=O)COC)[C@H](F)C.S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1c(nccc1)[C@@H](OC(=O)COC)[C@@H](F)C
Title of publication	Crystal structure of flucetosulfuron.
Authors of publication	Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1439 - 1442
a	8.3993 ± 0.0003 Å
b	9.103 ± 0.0003 Å
c	15.6862 ± 0.0005 Å
α	92.116 ± 0.002°
β	101.113 ± 0.002°
γ	112.81 ± 0.002°
Cell volume	1076.53 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0506
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311419.cif
245870	2019-12-25	cif/ Adding structures of 2311419 via cif-deposit CGI script.	2311419.cif