Crystallography Open Database

Information card for entry 7118330

Preview

Coordinates	7118330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N O6
Calculated formula	C21 H20 Cl N O6
SMILES	Clc1ccc([C@H]2[C@H](c3ccc4OCOc4c3)[C@@H](N(=O)=O)C[C@@H]2C(=O)OCC)cc1
Title of publication	Asymmetric synthesis of cyclopentanes bearing four contiguous stereocenters via an NHC-catalyzed Michael/Michael/esterification domino reaction.
Authors of publication	Shu, Tao; Ni, Qijian; Song, Xiaoxiao; Zhao, Kun; Wu, Tianyu; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2609 - 2611
a	5.79637 ± 0.00017 Å
b	13.3106 ± 0.0003 Å
c	25.2934 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1951.47 ± 0.09 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
175871 (current)	2016-02-04	cif/ Updating files of 7118330 Original log message: Adding full bibliography for 7118330.cif.	7118330.cif
173525	2016-01-06	cif/ Adding structures of 7118330 via cif-deposit CGI script.	7118330.cif