Crystallography Open Database

Information card for entry 4025953

Preview

Coordinates	4025953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	CC1(C)O[C@@H]2CC3(c4c(CN(C3=O)O)cccc4)C[C@@H]2O1.CC1(C)O[C@H]2CC3(c4c(CN(C3=O)O)cccc4)C[C@H]2O1
Title of publication	Photochemical Rearrangement of N-Mesyloxylactams: Stereospecific Formation of N-Heterocycles
Authors of publication	Alexandre Drouin; Dana K. Winter; Simon Pichette; Samuel Aubert-Nicol; Jean Lessard; Claude Spino
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	164 - 169
a	10.449 ± 0.002 Å
b	5.8194 ± 0.0007 Å
c	23.624 ± 0.011 Å
α	90°
β	91.05 ± 0.03°
γ	90°
Cell volume	1436.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.151
Residual factor for significantly intense reflections	0.1037
Weighted residual factors for significantly intense reflections	0.2997
Weighted residual factors for all reflections included in the refinement	0.3384
Goodness-of-fit parameter for all reflections included in the refinement	1.205
Diffraction radiation wavelength	1.54176 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178438 (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 4/02/59.	4025953.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025953.cif
37362	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025953 via cif-deposit CGI script.	4025953.cif