Crystallography Open Database

Information card for entry 1557263

Preview

Coordinates	1557263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O2
Calculated formula	C22 H22 O2
SMILES	[C@@]12(O)[C@@](C)(C(=O)CC1)CC(=C\c1ccccc1)/c1c2cc(C)cc1
Title of publication	Catalytic enantioselective arylative cyclizations of alkynyl 1,3-diketones by 1,4-rhodium(i) migration
Authors of publication	Groves, Alistair; Sun, Jinwei; Parke, Hal R. I.; Callingham, Michael; Argent, Stephen P.; Taylor, Laurence J.; Lam, Hon Wai
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	10
Pages of publication	2759 - 2764
a	9.5439 ± 0.0002 Å
b	10.5734 ± 0.0002 Å
c	17.3218 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1747.97 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0511
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
257292 (current)	2020-10-06	cif/ Updating files of 1557262, 1557263 Original log message: Adding full bibliography for 1557262--1557263.cif.	1557263.cif
250217	2020-04-05	cif/ Updating files of 1557262, 1557263 Original log message: Adding full bibliography for 1557262--1557263.cif.	1557263.cif
247928	2020-02-07	cif/ Adding structures of 1557262, 1557263 via cif-deposit CGI script.	1557263.cif