Crystallography Open Database

Information card for entry 4027106

Preview

Coordinates	4027106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 O7 Si
Calculated formula	C31 H46 O7 Si
SMILES	[Si](O[C@@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@H](c1occc1)CC(=O)c1ccccc1)(C)(C)C(C)(C)C.[Si](O[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@@H](c1occc1)CC(=O)c1ccccc1)(C)(C)C(C)(C)C
Title of publication	Three-Component Glycolate Michael Reactions of Enolates, Silyl Glyoxylates, and α,β-Enones
Authors of publication	Daniel C. Schmitt; Ericka J. Malow; Jeffrey S. Johnson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3246 - 3251
a	9.7554 ± 0.0003 Å
b	10.4301 ± 0.0003 Å
c	16.6303 ± 0.0007 Å
α	77.186 ± 0.003°
β	81.132 ± 0.003°
γ	70.517 ± 0.003°
Cell volume	1549.58 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (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 4/02/71.	4027106.cif
81174	2013-04-14	cif/ Adding structures of 4027106 via cif-deposit CGI script.	4027106.cif