Crystallography Open Database

Information card for entry 4036412

Preview

Coordinates	4036412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Cl O3
Calculated formula	C20 H17 Cl O3
SMILES	Clc1ccc(cc1)C(=O)C[C@@H](c1ccccc1)[C@]1(OC(=O)C=C1)C.Clc1ccc(cc1)C(=O)C[C@H](c1ccccc1)[C@@]1(OC(=O)C=C1)C
Title of publication	N-Heterocyclic Carbene-Catalyzed Diastereoselective Vinylogous Michael Addition Reaction of γ-Substituted Deconjugated Butenolides.
Authors of publication	Guo, Hao; Xing, Fen; Du, Guang-Fen; Huang, Kuo-Wei; Dai, Bin; He, Lin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12606 - 12613
a	11.075 ± 0.002 Å
b	10.596 ± 0.002 Å
c	17.27 ± 0.006 Å
α	90°
β	122.43 ± 0.02°
γ	90°
Cell volume	1710.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1973
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
234652 (current)	2019-11-23	cif/ Adding structures of 4036412 via cif-deposit CGI script.	4036412.cif