Crystallography Open Database

Information card for entry 2311343

Preview

Coordinates	2311343.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-Hydroxyethyl)-2-methylsulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate
Formula	C10 H14 Cl N3 O4 S
Calculated formula	C10 H14 Cl N3 O4 S
SMILES	[Cl-].S(c1n(c2c([nH+]1)cc(N(=O)=O)cc2)CCO)C.O
Title of publication	Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate.
Authors of publication	Abou, Akoun; Coulibali, Siomenan; Kakou-Yao, Rita; Zoueu, T Jérémie; Tenon, A. Jules
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 9
Pages of publication	1356 - 1359
a	8.8587 ± 0.0005 Å
b	22.1427 ± 0.0008 Å
c	7.1657 ± 0.0002 Å
α	90°
β	108.497 ± 0.003°
γ	90°
Cell volume	1332.98 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
245810 (current)	2019-12-25	cif/ Adding structures of 2311343 via cif-deposit CGI script.	2311343.cif