Crystallography Open Database

Information card for entry 1501867

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Structure parameters

Formula	C23 H18 F6 O2 S
Calculated formula	C23 H18 F6 O2 S
SMILES	S(=O)(c1ccc(C)cc1)c1ccccc1[C@@](O)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	6.124 ± 0.003 Å
b	14.952 ± 0.008 Å
c	12.56 ± 0.009 Å
α	90°
β	91.07 ± 0.02°
γ	90°
Cell volume	1149.9 ± 1.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.2088
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1501867.cif
176729	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.	1501867.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501867.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501867.cif
35215	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501867 via cif-deposit CGI script.	1501867.cif