Crystallography Open Database

Information card for entry 4517522

Preview

Coordinates	4517522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 F3 N2 O5 P Rh S
Calculated formula	C39 H45 F3 N2 O5 P Rh S
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	10.0207 ± 0.0015 Å
b	19.056 ± 0.003 Å
c	10.3059 ± 0.001 Å
α	90°
β	105.173 ± 0.011°
γ	90°
Cell volume	1899.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4517522.cif
249788	2020-03-28	cif/ Adding structures of 4517522 via cif-deposit CGI script.	4517522.cif