Crystallography Open Database

Information card for entry 4026573

Preview

Coordinates	4026573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br N O3
Calculated formula	C19 H16 Br N O3
SMILES	Brc1ccc([C@H]2[C@H]3[C@](c4ccccc4N3C(=O)C)(C(=O)C2)O)cc1.Brc1ccc([C@@H]2[C@@H]3[C@@](c4ccccc4N3C(=O)C)(C(=O)C2)O)cc1
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	8.663 ± 0.011 Å
b	9.218 ± 0.011 Å
c	12.471 ± 0.015 Å
α	82.408 ± 0.012°
β	80.41 ± 0.013°
γ	77.913 ± 0.014°
Cell volume	955 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4026573.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026573.cif
39674	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026573 via cif-deposit CGI script.	4026573.cif