Crystallography Open Database

Information card for entry 1557058

Preview

Coordinates	1557058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H57 B Cl F4 N4 P4 Rh
Calculated formula	C36.5 H57 B Cl F4 N4 P4 Rh
SMILES	c12c(nc3ccccc3n1)[P@@](C(C)(C)C)(C)[Rh]1([P@]2(C(C)(C)C)C)[P@](c2nc3c(nc2[P@@]1(C(C)(C)C)C)cccc3)(C(C)(C)C)C.ClCCl.[B](F)(F)(F)[F-]
Title of publication	Efficient synthesis of chiral γ-aminobutyric esters via direct rhodium-catalysed enantioselective hydroaminomethylation of acrylates
Authors of publication	Cunillera, Anton; de los Bernardos, Miriam Díaz; Urrutigoïty, Martine; Claver, Carmen; Ruiz, Aurora; Godard, Cyril
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	3
Pages of publication	630 - 634
a	13.824 ± 0.003 Å
b	13.824 ± 0.003 Å
c	40.089 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	6635 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257223 (current)	2020-10-06	cif/ Updating files of 1557058, 1557059 Original log message: Adding full bibliography for 1557058--1557059.cif.	1557058.cif
248794	2020-03-05	cif/ Updating files of 1557058, 1557059 Original log message: Adding full bibliography for 1557058--1557059.cif.	1557058.cif
246928	2020-01-17	cif/ Adding structures of 1557058, 1557059 via cif-deposit CGI script.	1557058.cif