Crystallography Open Database

Information card for entry 4027779

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Structure parameters

Formula	C22 H31 N O3 Si
Calculated formula	C22 H31 N O3 Si
SMILES	C1(=O)[C@@](c2ccccc2N1)(C(=C=C)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC
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	8.6875 ± 0.0013 Å
b	14.688 ± 0.002 Å
c	16.685 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2129 ± 0.5 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0714
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027779.cif
178456	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.	4027779.cif
81865	2013-04-17	cif/ Adding structures of 4027779 via cif-deposit CGI script.	4027779.cif