Crystallography Open Database

Information card for entry 7228755

Preview

Coordinates	7228755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H87 N2 O4 Sc
Calculated formula	C84 H87 N2 O4 Sc
SMILES	[Sc]123(Oc4c(cc(cc4C(C)(C)c4ccccc4)C(C)(C)c4ccccc4)CN4CCC[C@H]4C([OH]1)(c1ccccc1)c1ccccc1)Oc1c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C[N]13CCC[C@H]1C(O2)(c1ccccc1)c1ccccc1
Title of publication	An efficient asymmetric hydrophosphonylation of unsaturated amides catalyzed by rare-earth metal amides [(Me3Si)2N]3RE(μ-Cl)Li(THF)3 with phenoxy-functionalized chiral prolinols
Authors of publication	Fei, Zenghui; Zeng, Chao; Lu, Chengrong; Zhao, Bei; Yao, Yingming
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	31
Pages of publication	19306
a	13.546 Å
b	24.517 Å
c	27.817 Å
α	90°
β	90°
γ	90°
Cell volume	9238.23 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0651
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199043 (current)	2017-07-25	cif/ Adding structures of 7228755, 7228756 via cif-deposit CGI script.	7228755.cif