Crystallography Open Database

Information card for entry 8106798

Preview

Coordinates	8106798.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(R)-1-(1-(6-fluorobenzo[d]thiazol-2-yl)ethyl)-3-phenylthiourea
Chemical name	(R)-1-(1-(6-fluorobenzo[d]thiazol-2-yl)ethyl)-3-phenylthiourea
Formula	C16 H14 F N3 S2
Calculated formula	C16 H14 F N3 S2
SMILES	S=C(N[C@@H](c1sc2c(n1)ccc(F)c2)C)Nc1ccccc1
Title of publication	Crystal structure of (R)-1-(1-(6-fluorobenzo[d]thiazol-2-yl)ethyl)-3-phenylthiourea
Authors of publication	Wang, Xiao-Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	105 - 107
a	7.1583 ± 0.0009 Å
b	28.524 ± 0.004 Å
c	7.6021 ± 0.0008 Å
α	90°
β	94.443 ± 0.011°
γ	90°
Cell volume	1547.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
281212 (current)	2023-03-01	cif/ Adding structures of 8106798 via cif-deposit CGI script.	8106798.cif