Crystallography Open Database

Information card for entry 4514631

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Structure parameters

Formula	C25 H22 F N O
Calculated formula	C25 H22 F N O
SMILES	c12ccccc1[C@@](C(=O)N2C)(C)C/C(=C/c1ccc(cc1)c1ccccc1)F
Title of publication	Nickel-Catalyzed Enantioselective Reductive Aryl Fluoroalkenylation of Alkenes
Authors of publication	Ma, Teng; Chen, Yate; Li, Yuxiu; Ping, Yuanyuan; Kong, Wangqing
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9127
a	6.9609 ± 0.0002 Å
b	9.0105 ± 0.0002 Å
c	32.0299 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2008.95 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0419
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514631.cif
219814	2019-10-28	cif/ Adding structures of 4514631 via cif-deposit CGI script.	4514631.cif