Crystallography Open Database

Information card for entry 8106983

Preview

Coordinates	8106983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Cl N2 S
Calculated formula	C17 H21 Cl N2 S
SMILES	S=C(Nc1ccc(Cl)cc1)NC12CC3CC(C1)CC(C3)C2
Title of publication	Crystal structure of 1-(adamantan-1-yl)-3-(4-chlorophenyl)thiourea, C17H21ClN2S
Authors of publication	Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; AlRabiah, Haitham; Al-Abdullah, Ebtehal S.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	707 - 709
a	17.2134 ± 0.0006 Å
b	8.2251 ± 0.0002 Å
c	22.522 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3188.71 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0551
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
282045 (current)	2023-03-24	cif/ Adding structures of 8106983 via cif-deposit CGI script.	8106983.cif