Crystallography Open Database

Information card for entry 1551788

Preview

Coordinates	1551788.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>N</i>-(3-chloropropionyl)-<i>N</i>'-(4-fluorophenyl)thiourea
Chemical name	3-Chloro-<i>N</i>-(4-fluorophenylcarbamothioyl)propanamide
Formula	C10 H10 Cl F N2 O S
Calculated formula	C10 H10 Cl F N2 O S
SMILES	ClCCC(=O)NC(=S)Nc1ccc(F)cc1
Title of publication	Crystal Structure of N-(3-Chloropropionyl)-N′-(4-fluorophenyl)thiourea
Authors of publication	ISMAIL, Nur Liyana; YAMIN, Bohari M.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	39
a	5.4651 ± 0.0012 Å
b	9.033 ± 0.002 Å
c	11.894 ± 0.003 Å
α	99.814 ± 0.003°
β	93.225 ± 0.003°
γ	94.621 ± 0.004°
Cell volume	575.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
216400 (current)	2019-06-20	cif/ Adding structures of 1551788 via cif-deposit CGI script.	1551788.cif