Crystallography Open Database

Information card for entry 7155153

Preview

Coordinates	7155153.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-tert-butyl 2-oxo-5-((R)-3-oxo-1-phenyl-3-(pyridin-2-yl)propyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
Formula	C21 H22 N2 O4 S
Calculated formula	C21 H22 N2 O4 S
Title of publication	Enantioselective synthesis of chiral α,β-unsaturated γ-substituted butyrolactams by organocatalyzed direct asymmetric vinylogous Michael addition of α,β-unsaturated γ-butyrolactam to 2-enoylpyridines.
Authors of publication	Wang, Zhen-Hua; Wu, Zhi-Jun; Yue, Deng-Feng; You, Yong; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	27
Pages of publication	6568 - 6576
a	8.291 ± 0.005 Å
b	10.918 ± 0.005 Å
c	22.462 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2033.3 ± 1.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0552
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185640 (current)	2016-08-07	cif/ Updating files of 7155153 Original log message: Adding full bibliography for 7155153.cif.	7155153.cif
183414	2016-06-11	cif/ Adding structures of 7155153 via cif-deposit CGI script.	7155153.cif