Crystallography Open Database

Information card for entry 4027780

Preview

Coordinates	4027780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N O6 S
Calculated formula	C23 H27 N O6 S
SMILES	C1(=O)[C@](c2ccccc2N1S(=O)(=O)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C)(C(=O)OC)CC=C
Title of publication	Copper(II)- and Palladium(II)-Catalyzed Enantioselective Claisen Rearrangement of Allyloxy- and Propargyloxy-Indoles to Quaternary Oxindoles and Spirocyclic Lactones
Authors of publication	Trung Cao; Elizabeth C. Linton; Joshua Deitch; Simon Berritt; Marisa C. Kozlowski
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11034 - 11055
a	8.7058 ± 0.001 Å
b	13.9305 ± 0.0016 Å
c	9.1612 ± 0.001 Å
α	90°
β	94.954 ± 0.003°
γ	90°
Cell volume	1106.9 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0495
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4027780.cif
81866	2013-04-17	cif/ Adding structures of 4027780 via cif-deposit CGI script.	4027780.cif