Crystallography Open Database

Information card for entry 4034221

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Structure parameters

Formula	C16 H10 F3 N S
Calculated formula	C16 H10 F3 N S
SMILES	c1(c(c2ccccc2cn1)SC(F)(F)F)c1ccccc1
Title of publication	AgSCF<sub>3</sub>/Na<sub>2</sub>S<sub>2</sub>O<sub>8</sub>-Promoted Trifluoromethylthiolation/Cyclization of o-Propargyl Arylazides/ o-Alkynyl Benzylazides: Synthesis of SCF<sub>3</sub>-Substituted Quinolines and Isoquinolines.
Authors of publication	Qiu, Yi-Feng; Niu, Yue-Jie; Wei, Xi; Cao, Bao-Qian; Wang, Xi-Cun; Quan, Zheng-Jun
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	7
Pages of publication	4165 - 4178
a	5.5694 ± 0.0001 Å
b	16.5355 ± 0.0004 Å
c	30.0961 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2771.63 ± 0.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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