Crystallography Open Database

Information card for entry 7127798

Preview

Coordinates	7127798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br Cl F2 I O3
Calculated formula	C22 H17 Br Cl F2 I O3
SMILES	Brc1ccc(C(=C2\C(=C\C(F)(F)C(=O)OCC)c3c(C(O)C2)ccc(Cl)c3)/I)cc1
Title of publication	Engaging 1,7-diynes in a photocatalytic Kharasch-type addition/1,5-(S<sub>N</sub>'')-substitution cascade toward β-gem-dihalovinyl carbonyls.
Authors of publication	Wu, Dan; Hao, Wen-Juan; Rao, Qian; Lu, Yi; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	15
Pages of publication	1911 - 1914
a	9.0114 ± 0.0008 Å
b	10.0086 ± 0.0009 Å
c	12.9721 ± 0.0011 Å
α	99.895 ± 0.002°
β	92.668 ± 0.001°
γ	107.318 ± 0.003°
Cell volume	1094.37 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
262503 (current)	2021-03-05	cif/ Updating files of 7127797, 7127798 Original log message: Adding full bibliography for 7127797--7127798.cif.	7127798.cif
260954	2021-01-15	cif/ Adding structures of 7127797, 7127798 via cif-deposit CGI script.	7127798.cif