Crystallography Open Database

Information card for entry 4028630

Preview

Coordinates	4028630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O6
Calculated formula	C23 H22 N2 O6
SMILES	O1[C@@]23[C@H]4N(C(=O)[C@@H]3[C@@H]([C@]1(C=C2)CC)C(=O)O)[C@@H](Cc1c2c([nH]c41)cccc2)C(=O)OC.O1[C@]23[C@@H]4N(C(=O)[C@H]3[C@H]([C@@]1(C=C2)CC)C(=O)O)[C@H](Cc1c2c([nH]c41)cccc2)C(=O)OC
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	11.0066 ± 0.0007 Å
b	10.7812 ± 0.0006 Å
c	17.4741 ± 0.001 Å
α	90°
β	96.936 ± 0.001°
γ	90°
Cell volume	2058.4 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
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	0.05
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.399
Diffraction radiation probe	x-ray
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.	4028630.cif
94829	2014-01-28	cif/ Adding structures of 4028630 via cif-deposit CGI script.	4028630.cif