Crystallography Open Database

Information card for entry 1555560

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Coordinates	1555560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 F2 N2 O S
Calculated formula	C14 H8 F2 N2 O S
SMILES	c12ccccc1sc(n2)NC(=O)c1cc(ccc1F)F
Title of publication	Aerobic Copper-Mediated Domino Three-Component Approach to 2-Aminobenzothiazole Derivatives.
Authors of publication	Castanheiro, Thomas; Suffert, Jean; Gulea, Mihaela; Donnard, Morgan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	2588 - 2591
a	5.737 ± 0.0005 Å
b	7.6865 ± 0.0007 Å
c	13.5874 ± 0.0012 Å
α	88.575 ± 0.002°
β	86.523 ± 0.002°
γ	88.004 ± 0.002°
Cell volume	597.55 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1143
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

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