Crystallography Open Database

Information card for entry 1556939

Preview

Coordinates	1556939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 F N O4
Calculated formula	C22 H24 F N O4
SMILES	Fc1ccc(OC(=O)/C=C/[C@@H](N2C(=O)[C@@H]3CC(=C(C[C@@H]3C2=O)C)C)CC)cc1.Fc1ccc(OC(=O)/C=C/[C@H](N2C(=O)[C@H]3CC(=C(C[C@H]3C2=O)C)C)CC)cc1
Title of publication	Design, synthesis and application of a new type of bifunctional Le-Phos in highly enantioselective γ-addition reactions of N-centered nucleophiles to allenoates
Authors of publication	Qiu, Haile; Chen, Xiaofeng; Zhang, Junliang
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	45
Pages of publication	10510
a	11.4515 ± 0.0002 Å
b	13.8216 ± 0.0002 Å
c	13.0859 ± 0.0002 Å
α	90°
β	95.239 ± 0.002°
γ	90°
Cell volume	2062.56 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.1146
Weighted residual factors for significantly intense reflections	0.3172
Weighted residual factors for all reflections included in the refinement	0.3195
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
246602 (current)	2020-01-05	cif/ Adding structures of 1556936, 1556937, 1556938, 1556939 via cif-deposit CGI script.	1556939.cif