Crystallography Open Database

Information card for entry 1504237

Preview

Coordinates	1504237.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 2-((1R,10bS)-10b-hydroxy-6-oxo-1,2,3,4,6,10b- hexahydropyrido[2,1-a]isoindol-1-yl)acetate
Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	N12C(=O)c3ccccc3[C@@]1(O)[C@@H](CC(=O)OCC)CCC2.N12C(=O)c3ccccc3[C@]1(O)[C@H](CC(=O)OCC)CCC2
Title of publication	Electroreductive coupling of phthalimides with alpha,beta-unsaturated esters: unusual rearrangement of resulting silyl ketene acetals.
Authors of publication	Kise, Naoki; Isemoto, Shinsaku; Sakurai, Toshihiko
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4902 - 4905
a	9.4786 ± 0.0007 Å
b	10.8076 ± 0.0008 Å
c	28.163 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2885 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71075 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.	1504237.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504237.cif
39528	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504237 via cif-deposit CGI script.	1504237.cif