Crystallography Open Database

Information card for entry 3000444

Preview

No preview available: structure is on hold until 2023-10-25

Coordinates	Coordinates are not available: structure is on hold until 2023-10-25

Structure parameters

Chemical name	3-(benzo[d]thiazol-2-yl)-3-hydroxypentanedioic acid monohydrate
Formula	C12 H13 N O6 S
Authors of publication	Rakovský, Erik; Hrobárik, Peter; Nociarová, Jela
Journal of publication	To be published
a	10.4693 ± 0.0003 Å
b	9.8962 ± 0.0002 Å
c	25.0515 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2595.49 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.0564
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	No
Has disorder	No
Has F_obs	No

Version history

Not available for prepublication material.