Crystallography Open Database

Information card for entry 7158318

Preview

Coordinates	7158318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Br F3 N O3 S
Calculated formula	C17 H11 Br F3 N O3 S
SMILES	Brc1ccc(cc1)C1(SC(F)(F)F)OC(=O)N(C1=O)Cc1ccccc1
Title of publication	PhI(OAc)2-mediated trifluoromethylthiolation/oxidative cyclization of ynamides
Authors of publication	Su, Shixuan; Yan, Zhipeng; Ye, Xingyuan; Wang, Jingyang; Li, Yuan; He, Guangke
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2021
Journal volume	19
Journal issue	40
Pages of publication	8746 - 8753
a	18.868 ± 0.005 Å
b	12.831 ± 0.004 Å
c	7.106 ± 0.003 Å
α	90°
β	93.222 ± 0.013°
γ	90°
Cell volume	1717.6 ± 1 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	7
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	0.0885
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
270510 (current)	2021-11-06	cif/ Updating files of 7158318 Original log message: Adding full bibliography for 7158318.cif.	7158318.cif
269335	2021-09-28	cif/ Adding structures of 7158318 via cif-deposit CGI script.	7158318.cif