Crystallography Open Database

Information card for entry 4519382

4519381 << 4519382 >> 4519383

Preview

Coordinates	4519382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O2
Calculated formula	C20 H26 O2
SMILES	O[C@H]([C@@](CC(C)C)([C@@H](O)C)c1ccccc1)c1ccccc1.O[C@@H]([C@](CC(C)C)([C@H](O)C)c1ccccc1)c1ccccc1
Title of publication	Dual Cobalt/Organophotoredox Catalysis for Diastereo- and Regioselective 1,2-Difunctionalization of 1,3-Diene Surrogates Creating Quaternary Carbon Centers
Authors of publication	Xue, Sijing; Cristòfol, Àlex; Limburg, Bart; Zeng, Qian; Kleij, Arjan W.
Journal of publication	ACS Catalysis
Year of publication	2022
Journal volume	12
Journal issue	6
Pages of publication	3651 - 3659
a	10.2627 ± 0.0002 Å
b	13.449 ± 0.0003 Å
c	14.5521 ± 0.0003 Å
α	115.316 ± 0.002°
β	101.172 ± 0.0017°
γ	101.362 ± 0.0019°
Cell volume	1690.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274238 (current)	2022-04-03	cif/ Adding structures of 4519382 via cif-deposit CGI script.	4519382.cif