Crystallography Open Database

Information card for entry 2020832

2020831 << 2020832 >> 2020833

Preview

Structure parameters

Chemical name	(11<i>bS</i>)-<i>N</i>-[(2<i>S</i>,4<i>S</i>)-4-(Diphenylphosphanyl)pentan-2-yl]-<i>N</i>-methyldinaphtho[2,1-<i>d</i>:1',2'-<i>f</i>][1,3,2]dioxaphosphepin-4-amine
Formula	C38 H35 N O2 P2
Calculated formula	C38 H35 N O2 P2
SMILES	P1(Oc2c(c3ccccc3cc2)c2c(O1)ccc1ccccc21)N([C@@H](C)C[C@@H](P(c1ccccc1)c1ccccc1)C)C
Title of publication	Origin of the chemical stability of phosphine-phosphoramidites: structural study of an UPPhos-type crystal and application of UPPhos in the asymmetric hydrogenation of imines
Authors of publication	Balogh, Szabolcs; Farkas, Gergely; Holczbauer, Tamás; Bakos, József
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	8
a	11.7931 ± 0.0005 Å
b	10.4209 ± 0.0005 Å
c	14.0792 ± 0.0006 Å
α	90°
β	111.081 ± 0.001°
γ	90°
Cell volume	1614.46 ± 0.12 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199342 (current)	2017-07-26	cif/ hkl/ Adding structures of 2020832 via cif-deposit CGI script.	2020832.cif 2020832.hkl