Crystallography Open Database

Information card for entry 4028629

Preview

Coordinates	4028629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccco2)N1C(=O)C=C
Title of publication	Diastereoselective Synthesis of Bridged Polycyclic Alkaloids via Tandem Acylation/Intramolecular Diels-Alder Reaction
Authors of publication	Chih-Hau Chen; Gorakh S. Yellol; Cheng-Hsun Tsai; Prashant B. Dalvi; Chung-Ming Sun
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9738 - 9747
a	8.3131 ± 0.0013 Å
b	13.596 ± 0.002 Å
c	15.136 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1710.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028629.cif
94828	2014-01-28	cif/ Adding structures of 4028629 via cif-deposit CGI script.	4028629.cif