Crystallography Open Database

Information card for entry 4110249

Preview

Coordinates	4110249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N O3
Calculated formula	C25 H29 N O3
SMILES	O=C([O-])[C@@H](OC)c1ccccc1.[NH3+][C@@H]([C@H](CC)c1ccccc1)c1ccccc1
Title of publication	Highly Enantioselective Imine Cinnamylation with a Remarkable Diastereochemical Switch
Authors of publication	John D. Huber; James L. Leighton
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14552 - 14553
a	15.392 ± 0.0008 Å
b	22.7497 ± 0.0014 Å
c	16.0554 ± 0.0009 Å
α	90°
β	109.497 ± 0.001°
γ	90°
Cell volume	5299.6 ± 0.5 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1398
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178873 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02.	4110249.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110249.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110249.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110249.cif