Crystallography Open Database

Information card for entry 7129228

Preview

Coordinates	7129228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N O3 S
Calculated formula	C17 H16 Cl N O3 S
SMILES	Cl/C=C(C(=O)N(S(=O)(=O)c1ccc(cc1)C)C)/c1ccccc1
Title of publication	Electrochemical oxidative Z-selective C(sp2)–H chlorination of acrylamides
Authors of publication	Harnedy, James; Hareram, Mishra Deepak; Tizzard, Graham J.; Coles, Simon J.; Morrill, Louis C.
Journal of publication	Chemical Communications
Year of publication	2021
a	8.7344 ± 0.0004 Å
b	8.9409 ± 0.0004 Å
c	10.7084 ± 0.0003 Å
α	80.648 ± 0.003°
β	88.789 ± 0.003°
γ	84.471 ± 0.004°
Cell volume	821.29 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270600 (current)	2021-11-12	cif/ Adding structures of 7129228 via cif-deposit CGI script.	7129228.cif