Crystallography Open Database

Information card for entry 4121472

Preview

Coordinates	4121472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 N2 O3 S
Calculated formula	C38 H60 N2 O3 S
SMILES	C\1(=N\OC)[C@@]([C@@H]2CCC3=C(CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[C@]2(CC1)C)(C)CNS(=O)(=O)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	6.062 ± 0.0005 Å
b	12.0849 ± 0.001 Å
c	48.626 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3562.3 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1638
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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.	4121472.cif
107803	2014-03-22	cif/ Adding structures of 4121472 via cif-deposit CGI script.	4121472.cif