Crystallography Open Database

Information card for entry 1552251

Preview

Structure parameters

Formula	C28 H20 F N O2
Calculated formula	C28 H20 F N O2
SMILES	F/C(=C(\c1ccccc1)C(=O)c1ccccc1)C(=O)N(c1ccccc1)c1ccccc1
Title of publication	Highly Stereoselective Nickel-Catalyzed Difluoroalkylation of Aryl Ketones to Tetrasubstituted Monofluoroalkenes and Quaternary Alkyl Difluorides
Authors of publication	Li, Chao; Cao, Yi-Xuan; Jin, Ruoxing; Bian, Kang-Jie; Qin, Zi-Yang; Lan, Quan; Wang, Xi-Sheng
Journal of publication	Chemical Science
Year of publication	2019
a	5.9409 ± 0.0002 Å
b	10.8429 ± 0.0002 Å
c	32.9352 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2121.57 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0457
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552251.cif
217623	2019-08-21	cif/ Adding structures of 1552250, 1552251 via cif-deposit CGI script.	1552251.cif