Crystallography Open Database

Information card for entry 7108563

Preview

Coordinates	7108563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	c12OC[C@H](C(=O)c1cccc2)c1c(OC)cc(OC)cc1OC
Title of publication	Enantioselective construction of sterically hindered tertiary alpha-aryl ketones: a catalytic asymmetric synthesis of isoflavanones
Authors of publication	Michael Carrol; Helge Muller-Bunz; Patrick J. Guiry
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11142
a	9.2264 ± 0.0001 Å
b	6.84999 ± 0.00009 Å
c	12.2116 ± 0.0002 Å
α	90°
β	99.843 ± 0.001°
γ	90°
Cell volume	760.422 ± 0.018 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	0.0302
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180189 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85.	7108563.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108563.cif
68331	2012-10-24	cif/ Adding structures of 7108563 via cif-deposit CGI script.	7108563.cif