Crystallography Open Database

Information card for entry 1506936

Preview

Coordinates	1506936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N2 O3
Calculated formula	C14 H22 N2 O3
SMILES	O=C1NCC=CCCC(=O)NC=CC(O)CC1(C)C
Title of publication	Use of N-N bond stereodynamics in ring-closing metathesis to form medium-sized rings and macrocycles.
Authors of publication	Kim, Yi Jin; Lee, Daesung
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4351 - 4353
a	10.6541 ± 0.0009 Å
b	9.4448 ± 0.0008 Å
c	14.5765 ± 0.0012 Å
α	90°
β	109.205 ± 0.002°
γ	90°
Cell volume	1385.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506936.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506936.cif
51558	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506936 via cif-deposit CGI script.	1506936.cif