Crystallography Open Database

Information card for entry 4128305

Preview

Coordinates	4128305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Cl4 N Ru
Calculated formula	C30 H31 Cl4 N Ru
SMILES	[Ru]123456(Cl)([N](=Cc7ccc(Cl)cc17)[C@@H](c1c7ccccc7ccc1)C)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.C(Cl)Cl
Title of publication	Ruthenium-Catalyzed Enantioselective C-H Functionalization: A Practical Access to Optically Active Indoline Derivatives.
Authors of publication	Li, Zhong-Yuan; Lakmal, Hetti Handi Chaminda; Qian, Xiaolin; Zhu, Zhenyu; Donnadieu, Bruno; McClain, Sarah J.; Xu, Xue; Cui, Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15730 - 15736
a	7.8236 ± 0.0002 Å
b	14.7618 ± 0.0004 Å
c	24.4735 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2826.45 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0374
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221428 (current)	2019-11-03	cif/ Adding structures of 4128305 via cif-deposit CGI script.	4128305.cif