Crystallography Open Database

Information card for entry 4130516

Preview

Coordinates	4130516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl O2
Calculated formula	C21 H19 Cl O2
SMILES	C1(=O)CC[C@@]2(C(=C(C[C@]12C)c1ccc(cc1)Cl)c1ccccc1)O
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	6.0546 ± 0.0006 Å
b	15.0183 ± 0.0016 Å
c	18.7832 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1708 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0357
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
240923 (current)	2019-11-25	cif/ Adding structures of 4130516 via cif-deposit CGI script.	4130516.cif