Crystallography Open Database

Information card for entry 1545686

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Structure parameters

Formula	C23 H24 F5 N O
Calculated formula	C23 H24 F5 N O
SMILES	FC(F)(C(=C)/C=C(/c1cc2ccccc2cc1)C(=O)N(C(C)C)C(C)C)C(F)(F)F
Title of publication	Palladium-Catalyzed Synthesis of 3-Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C-H Bond Functionalization.
Authors of publication	Zhao, Qun; Tognetti, Vincent; Joubert, Laurent; Besset, Tatiana; Pannecoucke, Xavier; Bouillon, Jean-Philippe; Poisson, Thomas
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2106 - 2109
a	14.853 ± 0.003 Å
b	7.5783 ± 0.0013 Å
c	19.985 ± 0.003 Å
α	90°
β	101.843 ± 0.003°
γ	90°
Cell volume	2201.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545686.cif
196168	2017-05-05	cif/ Updating files of 1545686 Original log message: Adding full bibliography for 1545686.cif.	1545686.cif
195218	2017-04-06	cif/ Adding structures of 1545686 via cif-deposit CGI script.	1545686.cif