Crystallography Open Database

Information card for entry 4027444

Preview

Coordinates	4027444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O5
Calculated formula	C22 H23 N O5
SMILES	C1(=CCN2C3=C1CCCC[C@@]3([C@H](C2=O)CC(=O)O)C(=O)OC)c1ccccc1.C1(=CCN2C3=C1CCCC[C@]3([C@@H](C2=O)CC(=O)O)C(=O)OC)c1ccccc1
Title of publication	Assembly of Four Diverse Heterocyclic Libraries Enabled by Prins Cyclization, Au-Catalyzed Enyne Cycloisomerization, and Automated Amide Synthesis
Authors of publication	Jiayue Cui; David I. Chai; Christopher Miller; Jason Hao; Christopher Thomas; JingQi Wang; Karl A. Scheidt; Sergey A. Kozmin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7435 - 7470
a	9.157 ± 0.004 Å
b	11.436 ± 0.005 Å
c	11.83 ± 0.005 Å
α	111.732 ± 0.008°
β	92.678 ± 0.007°
γ	111.409 ± 0.008°
Cell volume	1047.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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
178453 (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 4/02/74.	4027444.cif
81526	2013-04-15	cif/ Adding structures of 4027444 via cif-deposit CGI script.	4027444.cif