Crystallography Open Database

Information card for entry 7156615

Preview

Coordinates	7156615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F N O3 S
Calculated formula	C17 H12 F N O3 S
Title of publication	Synthesis of 1,2,5-oxathiazole-S-oxides by 1,3-dipolar cycloadditions of nitrile oxides to α-oxo sulfines.
Authors of publication	McCaw, Patrick G.; Khandavilli, U. B. Rao; Lawrence, Simon E.; Maguire, Anita R.; Collins, Stuart G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	3
Pages of publication	622 - 638
a	15.237 ± 0.003 Å
b	11.212 ± 0.002 Å
c	17.948 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3066.2 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0449
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225308 (current)	2019-11-08	cif/ Updating files of 7156612, 7156613, 7156614, 7156615, 7156616 Original log message: Adding full bibliography for 7156612--7156616.cif.	7156615.cif
212574	2018-12-13	cif/ Adding structures of 7156612, 7156613, 7156614, 7156615, 7156616 via cif-deposit CGI script.	7156615.cif