Crystallography Open Database

Information card for entry 7116707

Preview

Coordinates	7116707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O S
Calculated formula	C19 H20 N2 O S
SMILES	s1c(N(C(=O)CCCCC)c2cccc3cccnc23)ccc1
Title of publication	Copper catalysed amidation of aryl halides through chelation assistance
Authors of publication	Subban Kathiravan; Shishir Ghosh; Graeme Hogarth; Ian A. Nicholls
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	4834
a	16.8737 ± 0.0003 Å
b	9.68667 ± 0.00017 Å
c	10.28958 ± 0.00019 Å
α	90°
β	96.9165 ± 0.0017°
γ	90°
Cell volume	1669.59 ± 0.05 Å³
Cell temperature	150.02 ± 0.1 K
Ambient diffraction temperature	150.02 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.0519
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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