Crystallography Open Database

Information card for entry 1516106

Preview

Coordinates	1516106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O
Calculated formula	C13 H15 N O
SMILES	O=C1N2C(CCc3ccccc3C2)CC1
Title of publication	Intramolecular Schmidt Reaction of Acyl Chlorides with Alkyl Azides: Capture of N-Acyliminium Ion Intermediates with Aromatic rings.
Authors of publication	Li, Xiao-Jing; Qiao, Jin-Bao; Sun, Jian; Li, Xue-Qiang; Gu, Peiming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2865 - 2867
a	14.0539 ± 0.001 Å
b	11.358 ± 0.0008 Å
c	13.4342 ± 0.001 Å
α	90°
β	101.523 ± 0.007°
γ	90°
Cell volume	2101.2 ± 0.3 Å³
Cell temperature	294.1 ± 0.4 K
Ambient diffraction temperature	294.1 ± 0.4 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1516106.cif
119326	2014-07-05	cif/ Updating files of 1516106 Original log message: Adding full bibliography for 1516106.cif.	1516106.cif
113767	2014-05-14	cif/ Adding structures of 1516106 via cif-deposit CGI script.	1516106.cif