Crystallography Open Database

Information card for entry 4517523

Preview

Coordinates	4517523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Cl F3 N2 O5 P Rh S
Calculated formula	C35 H40 Cl F3 N2 O5 P Rh S
SMILES	[Rh]1234([N]5=C(OC[C@@H]5C(C)C)c5c([P]1(c1ccccc1)c1ccccc1C1=[N]2[C@H](CO1)C(C)C)cccc5)(Cl)C[CH]3=[CH]4C.FC(S(=O)(=O)[O-])(F)F
Title of publication	Rh(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Allylic Substitutions
Authors of publication	Xu, Wen-Bin; Ghorai, Samir; Huang, Wenyu; Li, Changkun
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	4491 - 4496
a	10.9434 ± 0.0006 Å
b	10.9434 ± 0.0006 Å
c	60.442 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7238.4 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	9
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
257048 (current)	2020-10-04	cif/ Updating files of 4517522, 4517523 Original log message: Adding full bibliography for 4517522--4517523.cif.	4517523.cif
249789	2020-03-28	cif/ Adding structures of 4517523 via cif-deposit CGI script.	4517523.cif