Crystallography Open Database

Information card for entry 7112411

Preview

Structure parameters

Formula	C19 H20 Cl3 N O4
Calculated formula	C19 H20 Cl3 N O4
SMILES	ClC(Cl)(Cl)C(=O)C[C@H](c1ccccc1)[C@H]1N(C(=O)C=C1)C(=O)OC(C)(C)C
Title of publication	Organocatalyzed asymmetric vinylogous Michael addition of α,β-unsaturated γ-butyrolactam.
Authors of publication	Zhang, Jinlong; Liu, Xihong; Ma, Xiaojuan; Wang, Rui
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	81
Pages of publication	9329 - 9331
a	11.6604 ± 0.001 Å
b	11.6604 ± 0.001 Å
c	27.212 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3204.2 ± 0.5 Å³
Cell temperature	295.9 ± 0.1 K
Ambient diffraction temperature	295.9 ± 0.1 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112411.cif
180238	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24.	7112411.cif
110067	2014-04-18	cif/ Adding structures of 7112410, 7112411 via cif-deposit CGI script.	7112411.cif