Crystallography Open Database

Information card for entry 1516150

Preview

Coordinates	1516150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O3 S
Calculated formula	C23 H24 O3 S
SMILES	S1c2ccccc2[C@](C/C=C/C(=O)OC(C)(C)C)(Cc2ccccc2)C1=O
Title of publication	In situ generation of ion-paired chiral ligands: rapid identification of the optimal ligand for palladium-catalyzed asymmetric allylation
Authors of publication	Ohmatsu, Kohsuke; Hara, Yoshiyuki; Ooi, Takashi
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	9
Pages of publication	3645
a	6.5465 ± 0.0017 Å
b	7.844 ± 0.002 Å
c	38.945 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1999.9 ± 0.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0559
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	0.662
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516150.cif
121566	2014-08-08	cif/ Updating files of 1516150 Original log message: Adding full bibliography for 1516150.cif.	1516150.cif
113997	2014-05-20	cif/ Adding structures of 1516150 via cif-deposit CGI script.	1516150.cif