Crystallography Open Database

Information card for entry 1545136

Preview

Coordinates	1545136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H6 Br F3 O3 S
Calculated formula	C11 H6 Br F3 O3 S
SMILES	Brc1cc(OC)c2oc(=O)c(SC(F)(F)F)cc2c1
Title of publication	Silver-Mediated Oxidative Decarboxylative Trifluoromethylthiolation of Coumarin-3-carboxylic Acids.
Authors of publication	Li, Minghao; Petersen, Jeffrey L.; Hoover, Jessica M.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	638 - 641
a	13.9189 ± 0.0005 Å
b	13.9189 ± 0.0005 Å
c	12.9169 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2502.47 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
191387 (current)	2017-02-04	cif/ Updating files of 1545136 Original log message: Adding full bibliography for 1545136.cif.	1545136.cif
190852	2017-01-24	cif/ Adding structures of 1545136 via cif-deposit CGI script.	1545136.cif