Crystallography Open Database

Information card for entry 4110243

Preview

Coordinates	4110243.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06275
Formula	C23 H21 N O S
Calculated formula	C23 H21 N O S
SMILES	s1c([C@@]2(C(=O)N(C)c3c2cccc3)[C@H](C=C)c2ccccc2)c(cc1)C
Title of publication	Mo-Catalyzed Regio-, Diastereo-, and Enantioselective Allylic Alkylation of 3-Aryloxindoles
Authors of publication	Barry M. Trost; Yong Zhang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14548 - 14549
a	8.4847 ± 0.0004 Å
b	13.9643 ± 0.0007 Å
c	16.1353 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1911.76 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0423
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178873 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02.	4110243.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110243.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110243.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110243.cif