Crystallography Open Database

Information card for entry 7126209

Preview

Coordinates	7126209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O2
Calculated formula	C14 H16 O2
SMILES	O[C@@]12CCCC(=O)[C@@]1(Cc1ccccc21)C
Title of publication	Nickel-catalyzed intramolecular desymmetrization addition of aryl halides to 1,3-diketones.
Authors of publication	Zhou, Pan; Xu, Tao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	59
Pages of publication	8194 - 8197
a	8.4235 ± 0.0005 Å
b	10.6627 ± 0.0007 Å
c	12.6898 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1139.76 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0287
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254906 (current)	2020-08-06	cif/ Updating files of 7126209 Original log message: Adding full bibliography for 7126209.cif.	7126209.cif
249342	2020-03-13	cif/ Adding structures of 7126209 via cif-deposit CGI script.	7126209.cif