Crystallography Open Database

Information card for entry 4026572

Preview

Coordinates	4026572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Cl N O3
Calculated formula	C19 H18 Cl N O3
SMILES	[C@H]1(C(=O)c2ccccc2N1C(=O)C)[C@H](c1cc(ccc1)Cl)CCO
Title of publication	Organocatalytic Asymmetric Michael Addition of 1-Acetylindolin-3-ones to α,β-Unsaturated Aldehydes: Synthesis of 2-Substituted Indolin-3-ones
Authors of publication	Yao-Zong Liu; Jie Zhang; Peng-Fei Xu; Yong-Chun Luo
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7551 - 7555
a	8.112 ± 0.011 Å
b	12.822 ± 0.019 Å
c	16.77 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1744 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1578
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
178444 (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 4/02/65.	4026572.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026572.cif
39673	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026572 via cif-deposit CGI script.	4026572.cif