Crystallography Open Database

Information card for entry 4029944

Preview

Coordinates	4029944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O4
Calculated formula	C14 H18 O4
SMILES	O(c1c(c(OC)cc(OC)c1)[C@@H]1CCCC1=O)C
Title of publication	Catalytic Asymmetric Synthesis of Sterically Hindered Tertiary α-Aryl Ketones.
Authors of publication	Doran, Robert; Guiry, Patrick J.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9112 - 9124
a	8.1569 ± 0.00007 Å
b	9.74184 ± 0.00008 Å
c	8.33981 ± 0.00006 Å
α	90°
β	101.428 ± 0.0007°
γ	90°
Cell volume	649.569 ± 0.009 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029944.cif
124827	2014-10-06	cif/ Updating files of 4029943, 4029944 Original log message: Adding full bibliography for 4029943--4029944.cif.	4029944.cif
124004	2014-09-19	cif/ Adding structures of 4029943, 4029944 via cif-deposit CGI script.	4029944.cif