Crystallography Open Database

Information card for entry 4128110

Preview

Coordinates	4128110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 Cl Ir N3 O3
Calculated formula	C33 H35 Cl Ir N3 O3
SMILES	[Ir]12345(Cl)([n]6cccc7cccc(N1C(=O)[C@@H](N1C(=O)c8ccccc8C1=O)C(C)(C)C)c67)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Iridium-Catalyzed Enantioselective C(sp<sup>3</sup>)-H Amidation Controlled by Attractive Noncovalent Interactions.
Authors of publication	Wang, Hao; Park, Yoonsu; Bai, Ziqian; Chang, Sukbok; He, Gang; Chen, Gong
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	7194 - 7201
a	14.374 ± 0.003 Å
b	20.416 ± 0.004 Å
c	20.775 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6097 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0564
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
221240 (current)	2019-11-03	cif/ Adding structures of 4128110 via cif-deposit CGI script.	4128110.cif