Crystallography Open Database

Information card for entry 4034325

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Structure parameters

Formula	C26 H18 N4 S
Calculated formula	C26 H18 N4 S
SMILES	c1cccc2n1c(c(c1ccccc1)n2)Sc1c(c2ccccc2)nc2ccccn12
Title of publication	Copper-Catalyzed Double Thiolation To Access Sulfur-Bridged Imidazopyridines with Isothiocyanate.
Authors of publication	Tian, Lu-Lu; Lu, Shuai; Zhang, Zhe-Hua; Huang, En-Ling; Yan, Hua-Ting; Zhu, Xinju; Hao, Xin-Qi; Song, Mao-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	9
Pages of publication	5213 - 5221
a	12.1414 ± 0.0004 Å
b	13.874 ± 0.0006 Å
c	12.6453 ± 0.0005 Å
α	90°
β	102.044 ± 0.004°
γ	90°
Cell volume	2083.21 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0594
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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