Crystallography Open Database

Information card for entry 1540609

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Structure parameters

Formula	C20 H20 N2 O S
Calculated formula	C20 H20 N2 O S
SMILES	S(c1ccc(NC(=O)C(C)(C)C)c2c1cccn2)c1ccccc1
Title of publication	Copper-Mediated Remote C-H Bond Chalcogenation of Quinolines on the C5 Position.
Authors of publication	Zhu, Longzhi; Qiu, Renhua; Cao, Xin; Xiao, Song; Xu, Xinhua; Au, Chak-Tong; Yin, Shuang-Feng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5528 - 5531
a	10.5944 ± 0.0018 Å
b	5.6765 ± 0.001 Å
c	27.958 ± 0.005 Å
α	90°
β	94.681 ± 0.003°
γ	90°
Cell volume	1675.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540609.cif
170759	2015-12-06	cif/ Adding structures of 1540609 via cif-deposit CGI script.	1540609.cif