Crystallography Open Database

Information card for entry 4114266

Preview

Structure parameters

Common name	03081vv
Formula	C14 H19 N O4
Calculated formula	C14 H19 N O4
SMILES	N1([C@@H]2[C@@]3(O[C@@H](C=C3)CC2=O)CC1)C(=O)OC(C)(C)C.N1([C@H]2[C@]3(O[C@H](C=C3)CC2=O)CC1)C(=O)OC(C)(C)C
Title of publication	Stereoselective Intramolecular [4 + 3] Cycloadditions of Nitrogen-Stabilized Chiral Oxyallyl Cations via Epoxidation of N-Tethered Allenamides
Authors of publication	Hui Xiong; Jian Huang; Sunil K. Ghosh; Richard P. Hsung
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12694 - 12695
a	10.9417 ± 0.0008 Å
b	10.7162 ± 0.0008 Å
c	11.6477 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1365.73 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114266.cif
178913	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 4/11/42.	4114266.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114266.cif
67552	2012-09-28	cif/ Adding structures of 4114266 via cif-deposit CGI script.	4114266.cif