Crystallography Open Database

Information card for entry 1540695

Preview

Coordinates	1540695.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(4-fluoro-3-oxoisochroman-4-yl)-N-(phenylsulfonyl)benzenesulfonamide
Formula	C21 H16 F N O6 S2
Calculated formula	C21 H16 F N O6 S2
SMILES	C1c2ccccc2C(C(=O)O1)(N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)F
Title of publication	Aminofluorination: transition-metal-free N‒F bond insertion into diazocarbonyl compounds
Authors of publication	Chen, Gui; Song, Jinshuai; Yu, Yinghua; Luo, Xuesong; Li, Chunsen; Huang, Xueliang
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	1786
a	11.045 ± 0.002 Å
b	12.916 ± 0.003 Å
c	14.84 ± 0.003 Å
α	90°
β	111.48 ± 0.03°
γ	90°
Cell volume	1970 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
177717 (current)	2016-03-05	cif/ Updating files of 1540695 Original log message: Adding full bibliography for 1540695.cif.	1540695.cif
171526	2015-12-15	cif/ Adding structures of 1540695 via cif-deposit CGI script.	1540695.cif