Crystallography Open Database

Information card for entry 4126138

Preview

Coordinates	4126138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O3 S
Calculated formula	C14 H12 N2 O3 S
SMILES	S1(=O)(=O)N(C(=Nc2c1cccc2)O)Cc1ccccc1
Title of publication	Design of Benzoxathiazin-3-one 1,1-Dioxides as a New Class of Irreversible Serine Hydrolase Inhibitors: Discovery of a Uniquely Selective PNPLA4 Inhibitor.
Authors of publication	Kornahrens, Anne F.; Cognetta, 3rd, Armand B; Brody, Daniel M.; Matthews, Megan L.; Cravatt, Benjamin F.; Boger, Dale L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	20
Pages of publication	7052 - 7061
a	12.916 ± 0.003 Å
b	7.5579 ± 0.0017 Å
c	25.872 ± 0.005 Å
α	90°
β	99.551 ± 0.009°
γ	90°
Cell volume	2490.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
197274 (current)	2017-06-04	cif/ Adding structures of 4126138 via cif-deposit CGI script.	4126138.cif