Crystallography Open Database

Information card for entry 7152231

Preview

Coordinates	7152231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	O(C(=O)[C@]1(O)N(c2ccccc2)[C@H]([C@H](c2ccccc2)C1)C(=O)c1ccccc1)C.O(C(=O)[C@@]1(O)N(c2ccccc2)[C@@H]([C@@H](c2ccccc2)C1)C(=O)c1ccccc1)C
Title of publication	A highly diastereoselective three-component tandem 1,4-conjugated addition-cyclization reaction to multisubstituted pyrrolidines.
Authors of publication	Zhang, Xia; Ji, Jingjing; Zhu, Yingguang; Jing, Changcheng; Li, Ming; Hu, Wenhao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	10
Pages of publication	2133 - 2138
a	11.934 ± 0.002 Å
b	14.466 ± 0.003 Å
c	12.536 ± 0.002 Å
α	90°
β	110.006 ± 0.005°
γ	90°
Cell volume	2033.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152231.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152231.cif
37727	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7152231 via cif-deposit CGI script.	7152231.cif