Crystallography Open Database

Information card for entry 4513867

Preview

Coordinates	4513867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 F O
Calculated formula	C20 H19 F O
SMILES	Fc1cc2OC(/C(=C/c3ccccc3)C=C(c2cc1)C)(C)C
Title of publication	Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and Allenes. Key Role of the Metal Geometry in Determining the Reaction Outcome.
Authors of publication	Casanova, Noelia; Del Rio, Karina P.; García-Fandiño, Rebeca; Mascareñas, José L; Gulías, Moisés
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	5
Pages of publication	3349 - 3353
a	6.489 ± 0.0012 Å
b	7.157 ± 0.0013 Å
c	32.722 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1519.7 ± 0.5 Å³
Ambient diffraction temperature	99.97 K
Number of distinct elements	4
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	0.0654
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.0323
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
188902 (current)	2016-12-05	cif/ Updating files of 4513865, 4513866, 4513867 Original log message: Adding full bibliography for 4513865--4513867.cif.	4513867.cif
183558	2016-06-17	cif/ Updating files of 4513865, 4513866, 4513867 Original log message: Adding full bibliography for 4513865--4513867.cif.	4513867.cif
182264	2016-04-28	cif/ Adding structures of 4513867 via cif-deposit CGI script.	4513867.cif