Crystallography Open Database

Information card for entry 4120388

4120387 << 4120388 >> 4120389

Preview

Coordinates	4120388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N3 O4
Calculated formula	C15 H19 N3 O4
SMILES	O=C(c1ccc(N(=O)=O)cc1)N/C=C(C)\C(=O)NC(C)(C)C
Title of publication	Ir(III)-Catalyzed Mild C-H Amidation of Arenes and Alkenes: An Efficient Usage of Acyl Azides as the Nitrogen Source
Authors of publication	Jaeyune Ryu; Jaesung Kwak; Kwangmin Shin; Donggun Lee; Sukbok Chang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12861 - 12868
a	15.5832 ± 0.0008 Å
b	15.5832 ± 0.0008 Å
c	15.5832 ± 0.0008 Å
α	113.28°
β	113.28°
γ	113.28°
Cell volume	2416.9 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :R
Hall space group symbol	-P 3*
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
178980 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/03.	4120388.cif
106050	2014-03-14	cif/ Adding structures of 4120388 via cif-deposit CGI script.	4120388.cif