Crystallography Open Database

Information card for entry 4107491

Preview

Coordinates	4107491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Br N O4
Calculated formula	C14 H13 Br N O4
SMILES	Brc1cc2C(=O)N(C(=O)c2cc1)C[C@H](O)[C@@H](C)C(=O)C
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	5.0572 ± 0.0007 Å
b	11.6708 ± 0.0014 Å
c	13.3628 ± 0.0015 Å
α	113.92 ± 0.005°
β	94.895 ± 0.005°
γ	96.313 ± 0.005°
Cell volume	709.22 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.34
Diffraction radiation wavelength	0.71073 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.	4107491.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107491.cif
55175	2012-05-03	cif/ Adding structures of 4107491 via cif-deposit CGI script.	4107491.cif