Crystallography Open Database

Information card for entry 1571212

Preview

Coordinates	1571212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 F4 N O
Calculated formula	C24 H17 F4 N O
SMILES	Fc1c(C[C@@]2(c3c(OC2)cccc3)C)c(F)c(F)c(n2ccc3ccccc23)c1F
Title of publication	Palladium/XuPhos-catalyzed enantioselective cascade Heck/intermolecular C(sp<sup>2</sup>)-H alkylation reaction.
Authors of publication	Fang, Chao; Wang, Quan-Pu; Xu, Bing; Zhang, Zhan-Ming; Zhang, Junliang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5573 - 5580
a	6.4286 ± 0.0001 Å
b	8.7411 ± 0.0002 Å
c	33.5094 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1882.99 ± 0.06 Å³
Cell temperature	296.3 ± 0.6 K
Ambient diffraction temperature	296.3 ± 0.6 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291587 (current)	2024-05-05	cif/ Updating files of 1571212 Original log message: Adding full bibliography for 1571212.cif.	1571212.cif
290423	2024-03-10	cif/ Adding structures of 1571212 via cif-deposit CGI script.	1571212.cif