Crystallography Open Database

Information card for entry 7157513

Preview

Coordinates	7157513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 B F2 N O2 S
Calculated formula	C15 H18 B F2 N O2 S
Title of publication	Novel usage of 2-BTSO<sub>2</sub>CF<sub>2</sub>H for metal-free electrophilic difluoroalkanethiolation of indoles.
Authors of publication	Wei, Jun; Bao, Kun; Wang, Yuan; Sheng, Rong; Hu, Jinbo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	24
Pages of publication	4556 - 4559
a	8.2789 ± 0.0003 Å
b	13.5084 ± 0.0005 Å
c	29.7538 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3327.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253970 (current)	2020-07-06	cif/ Updating files of 7157513 Original log message: Adding full bibliography for 7157513.cif.	7157513.cif
252306	2020-05-23	cif/ Adding structures of 7157513 via cif-deposit CGI script.	7157513.cif