Crystallography Open Database

Information card for entry 4114160

Preview

Coordinates	4114160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O3
Calculated formula	C21 H20 N2 O3
SMILES	O(C(=O)[C@@]1(N(C(=O)C[C@@H]1c1ccccc1)Cc1ccccc1)C#N)CC.O(C(=O)[C@]1(N(C(=O)C[C@H]1c1ccccc1)Cc1ccccc1)C#N)CC
Title of publication	Enantioselective Michael Additions to α,β-Unsaturated Imides Catalyzed by a Salen-Al Complex
Authors of publication	Mark S. Taylor; Eric N. Jacobsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11204 - 11205
a	11.3859 ± 0.0013 Å
b	9.2569 ± 0.0013 Å
c	17.701 ± 0.003 Å
α	90°
β	102.626 ± 0.002°
γ	90°
Cell volume	1820.5 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
178912 (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 4/11/41.	4114160.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114160.cif
67443	2012-09-26	cif/ Adding structures of 4114160 via cif-deposit CGI script.	4114160.cif