Crystallography Open Database

Information card for entry 1506913

Preview

Coordinates	1506913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N O2
Calculated formula	C13 H19 N O2
SMILES	[C@]123N(C(=O)CCC[C@H]1CC(=O)CC2)CCC3.[C@@]123N(C(=O)CCC[C@@H]1CC(=O)CC2)CCC3
Title of publication	Domino reactions that combine an azido-Schmidt ring expansion with the Diels-Alder reaction.
Authors of publication	Zeng, Yibin; Reddy, D. Srinivasa; Hirt, Erin; Aubé, Jeffrey
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	26
Pages of publication	4993 - 4995
a	7.9045 ± 0.0012 Å
b	8.5305 ± 0.0012 Å
c	9.0461 ± 0.0014 Å
α	85.166 ± 0.004°
β	66.051 ± 0.003°
γ	84.758 ± 0.004°
Cell volume	554.38 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1506913.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506913.cif
51542	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506913 via cif-deposit CGI script.	1506913.cif