Crystallography Open Database

Information card for entry 4121471

Preview

Coordinates	4121471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N2 O5 S
Calculated formula	C18 H26 N2 O5 S
SMILES	S(=O)(=O)(NCC1(/C(=N/OC)CCCC1)C(=O)OCC)c1ccc(cc1)C
Title of publication	Iridium-Catalyzed Intermolecular Amidation of sp(3) C-H Bonds: Late-Stage Functionalization of an Unactivated Methyl Group.
Authors of publication	Kang, Taek; Kim, Youngchan; Lee, Donggun; Wang, Zhen; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	11
Pages of publication	4141 - 4144
a	9.2259 ± 0.0005 Å
b	10.2376 ± 0.0005 Å
c	11.1572 ± 0.0006 Å
α	69.55 ± 0.003°
β	76.935 ± 0.003°
γ	84.815 ± 0.003°
Cell volume	961.76 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179016 (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 4/12/14.	4121471.cif
107802	2014-03-22	cif/ Adding structures of 4121471 via cif-deposit CGI script.	4121471.cif