Crystallography Open Database

Information card for entry 8107043

Preview

Coordinates	8107043.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-methylthiazol-2-yl)-3-propylthiourea
Formula	C8 H13 N3 S2
Calculated formula	C8 H13 N3 S2
SMILES	s1cc(nc1NC(=S)NCCC)C
Title of publication	Crystal structure of 1-(4-methylthiazol-2-yl)-3-propylthiourea, C8H13N3S2
Authors of publication	Jambi, Suhair M.S.; Al-Obaid, Abdulrahman M.; Hosten, Eric C.; Betz, Richard; Bari, Ahmed
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	901 - 902
a	7.4803 ± 0.0003 Å
b	8.4562 ± 0.0003 Å
c	9.3531 ± 0.0003 Å
α	67.688 ± 0.001°
β	74.017 ± 0.001°
γ	85.008 ± 0.001°
Cell volume	526.07 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
282452 (current)	2023-04-06	cif/ Adding structures of 8107043 via cif-deposit CGI script.	8107043.cif