Crystallography Open Database

Information card for entry 4121294

Preview

Coordinates	4121294.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	161-1-B
Formula	C20 H21 O2
Calculated formula	C20 H21 O2
SMILES	O1C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@@]1(O)CC[C@H]2C.O1C(c2ccccc2)(c2ccccc2)[C@H]2C[C@]1(O)CC[C@@H]2C
Title of publication	Direct β-Functionalization of Cyclic Ketones with Aryl Ketones via the Merger of Photoredox and Organocatalysis
Authors of publication	Filip R. Petronijević; Manuel Nappi; David W. C. MacMillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18323 - 18326
a	13.45 ± 0.02 Å
b	9.9 ± 0.017 Å
c	12.67 ± 0.02 Å
α	90°
β	114.3 ± 0.03°
γ	90°
Cell volume	1538 ± 4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179014 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121294.cif
107490	2014-03-19	cif/ Adding structures of 4121294 via cif-deposit CGI script.	4121294.cif