Crystallography Open Database

Information card for entry 1506029

Preview

Structure parameters

Formula	C20 H27 I N2 O2
Calculated formula	C20 H27 I N2 O2
SMILES	IC1=CN([C@@H](CC1=O)CC)C(=N\[C@H](COC)C(C)C)\c1ccccc1
Title of publication	Stereoselective synthesis of pyridinones: application to the synthesis of (-)-barrenazines.
Authors of publication	Focken, Thilo; Charette, André B
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	2985 - 2988
a	9.051 ± 0.003 Å
b	8.794 ± 0.002 Å
c	25.949 ± 0.009 Å
α	90°
β	90.87 ± 0.03°
γ	90°
Cell volume	2065.2 ± 1.1 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506029.cif
176729	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.	1506029.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1506029.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506029.cif
47938	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506029 via cif-deposit CGI script.	1506029.cif