Crystallography Open Database

Information card for entry 4034752

Preview

Coordinates	4034752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 F3 N S
Calculated formula	C23 H16 F3 N S
SMILES	s1c2ccccc2c2ccc3c(c12)c1ccccc1nc3C(C(F)(F)F)(C)C
Title of publication	Synthesis of CMe<sub>2</sub>CF<sub>3</sub>-Containing Heteroarenes via Tandem 1,1-Dimethyltrifluoroethylation and Cyclization of Isonitriles.
Authors of publication	Shi, Wen-Qiang; Liu, Shuai; Wang, Chen-Ze; Huang, Yangen; Qing, Feng-Ling; Xu, Xiu-Hua
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15236 - 15244
a	11.6203 ± 0.0006 Å
b	13.0651 ± 0.0007 Å
c	13.7482 ± 0.0007 Å
α	116.11 ± 0.002°
β	101.916 ± 0.002°
γ	90.03 ± 0.002°
Cell volume	1823.92 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
226275 (current)	2019-11-11	cif/ Adding structures of 4034752 via cif-deposit CGI script.	4034752.cif