Crystallography Open Database

Information card for entry 1501866

Preview

Coordinates	1501866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O2 S
Calculated formula	C24 H22 O2 S
SMILES	S(=O)(c1ccc(C)cc1)c1c(cccc1)[C@@](O)(CC)C#Cc1ccccc1
Title of publication	Asymmetric synthesis of tertiary benzylic alcohols.
Authors of publication	Antczak, Monika I.; Cai, Feng; Ready, Joseph M.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	184 - 187
a	8.351 ± 0.005 Å
b	10.444 ± 0.005 Å
c	13.019 ± 0.009 Å
α	105.335 ± 0.003°
β	97.845 ± 0.005°
γ	105.307 ± 0.005°
Cell volume	1029.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71069 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.	1501866.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501866.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501866.cif
35214	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501866 via cif-deposit CGI script.	1501866.cif