Crystallography Open Database

Information card for entry 4110549

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Structure parameters

Formula	C17 H20 O3 S
Calculated formula	C17 H20 O3 S
SMILES	S(=O)(c1ccc(cc1)C)C(=C)C(C)(C)[C@H](O)c1occc1
Title of publication	New Multicomponent Approach for the Creation of Chiral Quaternary Centers in the Carbonyl Allylation Reactions
Authors of publication	Genia Sklute; Ilan Marek
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4642 - 4649
a	7.876 ± 0.0004 Å
b	6.483 ± 0.0003 Å
c	15.914 ± 0.0009 Å
α	90°
β	98.801 ± 0.003°
γ	90°
Cell volume	803 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	0.823
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110549.cif
178876	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 4/11/05.	4110549.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110549.cif
59348	2012-06-05	cif/ Adding structures of 4110549 via cif-deposit CGI script.	4110549.cif