Crystallography Open Database

Information card for entry 4130517

Preview

Coordinates	4130517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O2
Calculated formula	C22 H20 O2
SMILES	C1(=O)C=C[C@]2([C@@H](C1)C(=C(CO2)c1ccccc1)c1ccccc1)C
Title of publication	Enantioselective Nickel-Catalyzed anti-Carbometallative Cyclizations of Alkynyl Electrophiles Enabled by Reversible Alkenylnickel E/Z Isomerization.
Authors of publication	Clarke, Christopher; Incerti-Pradillos, Celia A; Lam, Hon Wai
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	26
Pages of publication	8068 - 8071
a	9.4271 ± 0.0001 Å
b	6.00798 ± 0.00004 Å
c	29.03 ± 0.0002 Å
α	90°
β	93.1504 ± 0.0008°
γ	90°
Cell volume	1641.71 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
240924 (current)	2019-11-25	cif/ Adding structures of 4130517 via cif-deposit CGI script.	4130517.cif