Crystallography Open Database

Information card for entry 1504775

Preview

Coordinates	1504775.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-(1,3-dioxoisoindolin-2-yl)-4-phenylcyclohex-3-enecarbaldehyde
Formula	C21 H17 N O3
Calculated formula	C21 H17 N O3
SMILES	O=C[C@@]1(N2C(=O)c3c(C2=O)cccc3)CC=C(CC1)c1ccccc1
Title of publication	Organocatalytic enantioselective Diels-Alder reaction of dienes with alpha-(N,N-Diacylamino)acroleins.
Authors of publication	Ishihara, Kazuaki; Nakano, Kazuhiko; Akakura, Matsujiro
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2893 - 2896
a	22.937 ± 0.005 Å
b	7.0286 ± 0.0014 Å
c	10.134 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1633.8 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1504775.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504775.cif
42354	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504775 via cif-deposit CGI script.	1504775.cif