Crystallography Open Database

Information card for entry 1506118

Preview

Coordinates	1506118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O5 S
Calculated formula	C19 H21 N O5 S
SMILES	S(=O)(=O)(N1C(=O)C[C@H]2[C@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)C[C@@H]2[C@@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C
Title of publication	Total syntheses of (±)-β-erythroidine and (±)-8-oxo-β-erythroidine by an intramolecular Diels-Alder cycloaddition of a 2-amidoacrolein
Authors of publication	He, Yong; Funk, Raymond L.
Journal of publication	Organic Letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3689 - 3692
a	8.357 ± 0.004 Å
b	17.641 ± 0.009 Å
c	12.509 ± 0.007 Å
α	90°
β	102.708 ± 0.009°
γ	90°
Cell volume	1799 ± 1.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0935
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
218637 (current)	2019-09-20	cif/1/ Updated bibliographic information in entries 1506116-1506119, 1513313, 1516756.	1506118.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.	1506118.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506118.cif
48009	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506118 via cif-deposit CGI script.	1506118.cif