Crystallography Open Database

Information card for entry 1546952

Preview

Coordinates	1546952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F3 O2 S
Calculated formula	C13 H7 F3 O2 S
Title of publication	Construction of Functionalized Annulated Sulfone via SO2/I Exchange of Cyclic Diaryliodonium Salts.
Authors of publication	Wang, Ming; Chen, Shihao; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4916 - 4919
a	21.918 ± 0.004 Å
b	6.9184 ± 0.0012 Å
c	8.0372 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1218.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2175
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
201758 (current)	2017-10-05	cif/ Updating files of 1546950, 1546951, 1546952 Original log message: Adding full bibliography for 1546950--1546952.cif.	1546952.cif
200255	2017-09-07	cif/ Adding structures of 1546952 via cif-deposit CGI script.	1546952.cif