Crystallography Open Database

Information card for entry 1506116

Preview

Coordinates	1506116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br Cl2 N5 O5
Calculated formula	C20 H21 Br Cl2 N5 O5
SMILES	BrC(=C)CCN1C(=O)C[C@H]2[C@]1(CCC=C2)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O.C(Cl)Cl.BrC(=C)CCN1C(=O)C[C@@H]2[C@@]1(CCC=C2)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O.C(Cl)Cl
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	8.044 ± 0.01 Å
b	11.217 ± 0.014 Å
c	13.883 ± 0.018 Å
α	74.69 ± 0.02°
β	77.23 ± 0.02°
γ	85.51 ± 0.02°
Cell volume	1178 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.2061
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	1506116.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.	1506116.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506116.cif
48007	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506116 via cif-deposit CGI script.	1506116.cif