Crystallography Open Database

Information card for entry 7115261

Preview

Coordinates	7115261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N4 O7 S
Calculated formula	C11 H12 N4 O7 S
SMILES	S1(=O)(=O)C[C@@H]([C@H](O)C1)/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1
Title of publication	Sulfonium ions as inhibitors of the mycobacterial galactofuranosyltransferase GlfT2
Authors of publication	Li, Jing; Lowary, Todd L.
Journal of publication	MedChemComm
Year of publication	2014
Journal volume	5
Journal issue	8
Pages of publication	1130
a	6.0562 ± 0.0005 Å
b	8.3474 ± 0.0007 Å
c	14.3363 ± 0.0012 Å
α	80.2127 ± 0.0011°
β	88.9452 ± 0.0011°
γ	84.4944 ± 0.0011°
Cell volume	710.91 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180266 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/52.	7115261.cif
121532	2014-08-07	cif/ Adding structures of 7115261 via cif-deposit CGI script.	7115261.cif