Crystallography Open Database

Information card for entry 7155127

Preview

Coordinates	7155127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,E)-tert-butyl 3-(4-bromobenzylidene)-4-((S)-1-(4-methoxyphenyl)-2-nitroethyl)-2,5-dioxopyrrolidine-1-carboxylate
Formula	C25 H25 Br N2 O7
Calculated formula	C25 H25 Br N2 O7
SMILES	Brc1ccc(cc1)/C=C\1C(=O)N(C(=O)[C@@H]1[C@H](CN(=O)=O)c1ccc(OC)cc1)C(=O)OC(C)(C)C
Title of publication	Organocatalytic asymmetric Michael addition of α-alkylidene succinimides to nitrostyrenes.
Authors of publication	Zhao, Bo-Liang; Zhang, Dongxiang; Liu, Lei; Du, Da-Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	26
Pages of publication	6337 - 6345
a	11.689 ± 0.002 Å
b	17.969 ± 0.004 Å
c	12.35 ± 0.003 Å
α	90°
β	90.44 ± 0.03°
γ	90°
Cell volume	2593.9 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
185628 (current)	2016-08-07	cif/ Updating files of 7155127 Original log message: Adding full bibliography for 7155127.cif.	7155127.cif
183203	2016-06-01	cif/ Adding structures of 7155127 via cif-deposit CGI script.	7155127.cif