Crystallography Open Database

Information card for entry 4513865

Preview

Coordinates	4513865.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	LM1NC377
Formula	C20 H20 O
Calculated formula	C20 H20 O
SMILES	c12c(cccc1)C(=CC(=C\c1ccccc1)/C(O2)(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	8.4103 ± 0.0003 Å
b	8.8487 ± 0.0003 Å
c	20.8277 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1550 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0558
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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.	4513865.cif
183558	2016-06-17	cif/ Updating files of 4513865, 4513866, 4513867 Original log message: Adding full bibliography for 4513865--4513867.cif.	4513865.cif
182262	2016-04-28	cif/ Adding structures of 4513865 via cif-deposit CGI script.	4513865.cif