Crystallography Open Database

Information card for entry 1504004

Preview

Coordinates	1504004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	endo-6a
Formula	C22 H27 N O5
Calculated formula	C22 H27 N O5
SMILES	O1C(=C[C@@H]([C@@H]2[C@@]1(N1[C@H](CC)COC1=O)CCCC2)c1ccccc1)C(=O)OC
Title of publication	Hetero-Diels-Alder reactions of cyclic ketone derived enamide. A new and efficient concept for the asymmetric Robinson annulation.
Authors of publication	Gallier, Florian; Hussain, Hidayat; Martel, Arnaud; Kirschning, Andreas; Dujardin, Gilles
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	14
Pages of publication	3060 - 3063
a	9.082 ± 0.007 Å
b	11.525 ± 0.015 Å
c	10.141 ± 0.008 Å
α	90°
β	104.82 ± 0.07°
γ	90°
Cell volume	1026.1 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Cell measurement pressure	101.3 kPa
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	0.216
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 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.	1504004.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504004.cif
39260	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504004 via cif-deposit CGI script.	1504004.cif