Crystallography Open Database

Information card for entry 4027781

Preview

Coordinates	4027781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Cl N O2
Calculated formula	C23 H18 Cl N O2
SMILES	Clc1c(C[C@@]2(c3c(NC2=O)cccc3)CC(=O)c2ccccc2)cccc1
Title of publication	Organocatalyzed Enantioselective Decarboxylative Stereoablation Reaction for the Construction of 3,3'-Disubstituted Oxindoles Using β-Ketoacids and 3-Halooxindoles
Authors of publication	Jian Zuo; Yu-Hua Liao; Xiao-Mei Zhang; Wei-Cheng Yuan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11325 - 11332
a	8.601 ± 0.0003 Å
b	8.487 ± 0.0002 Å
c	13.3739 ± 0.0004 Å
α	90°
β	105.396 ± 0.004°
γ	90°
Cell volume	941.22 ± 0.05 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0606
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027781.cif
81867	2013-04-17	cif/ Adding structures of 4027781 via cif-deposit CGI script.	4027781.cif