Crystallography Open Database

Information card for entry 7112410

Preview

Coordinates	7112410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O6
Calculated formula	C22 H22 N4 O6
SMILES	O=C1N([C@H]([C@@H](c2ccc(cc2)C#N)Cc2onc(c2N(=O)=O)C)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	19.467 ± 0.001 Å
b	19.467 ± 0.001 Å
c	10.8548 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	3562.5 ± 0.3 Å³
Cell temperature	296.24 ± 0.1 K
Ambient diffraction temperature	296.24 ± 0.1 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2721
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
180238 (current)	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.	7112410.cif
110067	2014-04-18	cif/ Adding structures of 7112410, 7112411 via cif-deposit CGI script.	7112410.cif