Crystallography Open Database

Information card for entry 8107521

Preview

Coordinates	8107521.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2- carboxylic acid, C11H12N2O4S,C~11~H~12~N~2~O~4~S~1~
Formula	C11 H12 N2 O4 S
Calculated formula	C11 H12 N2 O4 S
SMILES	s1c(NC(=O)[C@@H]2[C@@H]3O[C@@H](CC3)[C@@H]2C(=O)O)ncc1.s1c(NC(=O)[C@H]2[C@H]3O[C@H](CC3)[C@H]2C(=O)O)ncc1
Title of publication	Crystal structure of 3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C11H12N2O4S
Authors of publication	Song, Jinqing; Cui, Beibei; Mi, Xia; Zhang, Jingyu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	653 - 654
a	11.08447 ± 0.00014 Å
b	10.71473 ± 0.00016 Å
c	19.5463 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2321.46 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286410 (current)	2023-09-19	cif/ Adding structures of 8107521 via cif-deposit CGI script.	8107521.cif