Crystallography Open Database

Information card for entry 4119560

4119559 << 4119560 >> 4119561

Preview

Coordinates	4119560.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06094
Formula	C19 H19 N O4
Calculated formula	C19 H19 N O4
SMILES	O1C(=O)N([C@H](C1)c1ccccc1)[C@@]12O[C@@](CC1=O)(CC2)/C=C/C=C
Title of publication	Intramolecular Oxyallyl-Carbonyl (3 + 2) Cycloadditions
Authors of publication	Elizabeth H. Krenske; Shuzhong He; Jian Huang; Yunfei Du; K. N. Houk; Richard P. Hsung
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5242 - 5245
a	7.0823 ± 0.0011 Å
b	10.4444 ± 0.0015 Å
c	22.098 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1634.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0327
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119560.cif
103719	2014-03-06	cif/ Adding structures of 4119560 via cif-deposit CGI script.	4119560.cif