Crystallography Open Database

Information card for entry 2007422

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Structure parameters

Formula	C17 H16 Cl F2 N O6 S2
Calculated formula	C17 H16 Cl F2 N O6 S2
SMILES	Clc1ccc(S(=O)(=O)NCCS(c2cc(c(c(c2)F)OCC(=O)OC)F)=O)cc1
Title of publication	Methyl Ester of the Bioactive Metabolite of Thromboxane A2 Receptor Antagonist ON-579
Authors of publication	Masakazu Sato; Keita Matsumoto; Yutaka Kawashima; Kazuyuki Tomisawa
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	7
Pages of publication	982 - 984
a	10.25 ± 0.004 Å
b	19.183 ± 0.005 Å
c	10.077 ± 0.005 Å
α	90°
β	99.05 ± 0.03°
γ	90°
Cell volume	1956.7 ± 1.3 Å³
Cell temperature	288 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.048
Goodness-of-fit parameter for significantly intense reflections	3.267
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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