Crystallography Open Database

Information card for entry 1505944

Preview

Coordinates	1505944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O2
Calculated formula	C12 H15 N O2
SMILES	C(=O)([C@@H]([C@@H](C=C)C)O)Nc1ccccc1.C(=O)([C@H]([C@H](C=C)C)O)Nc1ccccc1
Title of publication	Asymmetric, anti-selective scandium-catalyzed Sakurai additions to glyoxyamide. Applications to the syntheses of N-boc D-alloisoleucine and D-isoleucine.
Authors of publication	Evans, David A.; Aye, Yimon; Wu, Jimmy
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2071 - 2073
a	18.011 ± 0.005 Å
b	18.011 ± 0.005 Å
c	14.279 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4632 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505944.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505944.cif
47874	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505944, 1505945, 1505946, 1505947, 1505948, 1505949, 1505950 via cif-deposit CGI script.	1505944.cif