Crystallography Open Database

Information card for entry 1545020

Preview

Coordinates	1545020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O5
Calculated formula	C22 H22 O5
SMILES	O(C)C(=O)/C=C/C=C/C[C@](O)(C(=O)OC)c1ccc(cc1)c1ccccc1
Title of publication	Chiral N,N′-Dioxide/Lanthanide(III) Complex Catalyzed Asymmetric Bisvinylogous Mukaiyama Aldol Reactions
Authors of publication	Fu, Kai; Zhang, Jingchuan; Lin, Lili; Li, Jun; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Organic Letters
Year of publication	2017
a	5.5512 ± 0.0002 Å
b	8.9374 ± 0.0003 Å
c	19.4754 ± 0.0006 Å
α	102.143 ± 0.003°
β	93.557 ± 0.003°
γ	90.362 ± 0.003°
Cell volume	942.61 ± 0.06 Å³
Cell temperature	293.2 ± 0.5 K
Ambient diffraction temperature	293.2 ± 0.5 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545020.cif
190315	2017-01-10	cif/ Adding structures of 1545020 via cif-deposit CGI script.	1545020.cif