Crystallography Open Database

Information card for entry 4107493

Preview

Coordinates	4107493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Br N2 O7
Calculated formula	C22 H19 Br N2 O7
SMILES	Brc1c(C(=O)O[C@@H](CCN2C(=O)c3ccccc3C2=O)[C@H](C(=O)C)C)cc(N(=O)=O)cc1
Title of publication	Diastereo- and Enantioselective Hydrogenative Aldol Coupling of Vinyl Ketones: Design of Effective Monodentate TADDOL-Like Phosphonite Ligands
Authors of publication	Cisco Bee; Soo Bong Han; Abbas Hassan; Hiroki Iida; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2746 - 2747
a	7.3647 ± 0.0003 Å
b	9.5326 ± 0.0005 Å
c	15.7688 ± 0.0007 Å
α	90°
β	100.179 ± 0.002°
γ	90°
Cell volume	1089.62 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107493.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107493.cif
55177	2012-05-03	cif/ Adding structures of 4107493 via cif-deposit CGI script.	4107493.cif