Crystallography Open Database

Information card for entry 1516523

Preview

Coordinates	1516523.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4R,5S,E)-1-but-2-enoyl-3,4-dimethyl-5-phenylimidazolidin-2-one
Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	N1(C(=O)N([C@@H]([C@@H]1c1ccccc1)C)C)C(=O)/C=C/C
Title of publication	Electroreductive Coupling of Optically Active α,β-Unsaturated Carbonyl Compounds with Diaryl Ketones: Asymmetric Synthesis of 4,5,5-Trisubstituted γ-Butyrolactones.
Authors of publication	Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3348 - 3351
a	6.546 ± 0.003 Å
b	12.058 ± 0.006 Å
c	8.846 ± 0.005 Å
α	90°
β	97.94 ± 0.03°
γ	90°
Cell volume	691.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516523.cif
119294	2014-07-05	cif/ Updating files of 1516523, 1516524, 1516525, 1516526 Original log message: Adding full bibliography for 1516523--1516526.cif.	1516523.cif
116006	2014-06-06	cif/ Adding structures of 1516523 via cif-deposit CGI script.	1516523.cif