Crystallography Open Database

Information card for entry 4112755

Preview

Coordinates	4112755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O5
Calculated formula	C25 H25 N O5
SMILES	O=C([C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1cc2c(cc1)cccc2)c1c(OC)cccc1.O=C([C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1cc2c(cc1)cccc2)c1c(OC)cccc1
Title of publication	Direct Catalytic Asymmetric Mannich-type Reaction of Hydroxyketone Using a Et2Zn/Linked-BINOL Complex: Synthesis of Either anti- or syn-β-Amino Alcohols
Authors of publication	Shigeki Matsunaga; Takamasa Yoshida; Hiroyuki Morimoto; Naoya Kumagai; Masakatsu Shibasaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8777 - 8785
a	9.4052 ± 0.0008 Å
b	10.23 ± 0.001 Å
c	23.815 ± 0.002 Å
α	90°
β	97.492 ± 0.003°
γ	90°
Cell volume	2271.8 ± 0.4 Å³
Cell temperature	298.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112755.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112755.cif
65168	2012-09-05	cif/ Adding structures of 4112755 via cif-deposit CGI script.	4112755.cif