Crystallography Open Database

Information card for entry 7126004

Preview

Coordinates	7126004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl N2 O2 S
Calculated formula	C22 H19 Cl N2 O2 S
SMILES	S(=O)(=O)(/C(=C(N)/c1c2ccccc2ccc1)c1ccc(Cl)cc1)CCCC#N
Title of publication	A copper-catalyzed insertion of sulfur dioxide via radical coupling.
Authors of publication	Zhang, Jun; Yang, Min; Liu, Jin-Biao; He, Fu-Sheng; Wu, Jie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	21
Pages of publication	3225 - 3228
a	6.7878 ± 0.0002 Å
b	22.1588 ± 0.0009 Å
c	13.8692 ± 0.0005 Å
α	90°
β	96.581 ± 0.002°
γ	90°
Cell volume	2072.31 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250209 (current)	2020-04-05	cif/ Updating files of 7126004 Original log message: Adding full bibliography for 7126004.cif.	7126004.cif
248188	2020-02-15	cif/ Adding structures of 7126004 via cif-deposit CGI script.	7126004.cif