Crystallography Open Database

Information card for entry 4027445

Preview

Coordinates	4027445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O5
Calculated formula	C16 H21 N O5
SMILES	C1CCC2=C3[C@](CC2)(C[C@@H](C(=O)N13)CC(=O)O)C(=O)OCC.C1CCC2=C3[C@@](CC2)(C[C@H](C(=O)N13)CC(=O)O)C(=O)OCC
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	10.503 ± 0.003 Å
b	12.281 ± 0.003 Å
c	11.173 ± 0.003 Å
α	90°
β	100.114 ± 0.005°
γ	90°
Cell volume	1418.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	0.745
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.	4027445.cif
81527	2013-04-15	cif/ Adding structures of 4027445 via cif-deposit CGI script.	4027445.cif