Crystallography Open Database

Information card for entry 4121473

Preview

Coordinates	4121473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 N2 O3 S
Calculated formula	C38 H60 N2 O3 S
SMILES	S(=O)(=O)(NC[C@@H]1[C@@]2([C@H]([C@@]3(CC[C@@]4([C@@]([C@H]3CC2)(CC[C@@]2([C@H]4CC(C)(CC2)C)C)C)C)C)CC/C1=N\OC)C)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	7.3922 ± 0.0005 Å
b	13.9405 ± 0.0008 Å
c	34.054 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3509.3 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1115
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4121473.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4121473.cif
107804	2014-03-22	cif/ Adding structures of 4121473 via cif-deposit CGI script.	4121473.cif