Crystallography Open Database

Information card for entry 4026827

Preview

Coordinates	4026827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 53, tetracycle
Formula	C22 H19 N O4
Calculated formula	C22 H19 N O4
SMILES	N1([C@@H]2[C@@]3([C@H](C1=O)C(=O)C[C@@H]3c1c2cccc1)C(=O)OC)Cc1ccccc1.N1([C@H]2[C@]3([C@@H](C1=O)C(=O)C[C@H]3c1c2cccc1)C(=O)OC)Cc1ccccc1
Title of publication	Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules
Authors of publication	James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	160 - 172
a	16.7047 ± 0.001 Å
b	10.6314 ± 0.0007 Å
c	10.7298 ± 0.0007 Å
α	90°
β	112.237 ± 0.002°
γ	90°
Cell volume	1763.8 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178447 (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 4/02/68.	4026827.cif
80881	2013-04-11	cif/ Adding structures of 4026827 via cif-deposit CGI script.	4026827.cif