Crystallography Open Database

Information card for entry 2202167

2202166 << 2202167 >> 2202168

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2202167.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C14 H14 N4 O6 S
Calculated formula	C14 H14 N4 O6 S
SMILES	S(=O)(=O)(NC(=O)Nc1nc(OC)ccn1)c1c(cccc1)C(=O)OC
Title of publication	Methyl 2-(4-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoate
Authors of publication	Ning Ma; Baolei Wang; Jianguo Wang; Haibin Song; Suhua Wang; Zhengming Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	4
Pages of publication	o438 - o440
a	7.129 ± 0.002 Å
b	7.529 ± 0.002 Å
c	16.371 ± 0.005 Å
α	94.35 ± 0.005°
β	101.426 ± 0.005°
γ	100.753 ± 0.005°
Cell volume	840.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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