Crystallography Open Database

Information card for entry 1501865

Preview

Coordinates	1501865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H44 O5 S2
Calculated formula	C51 H44 O5 S2
SMILES	S(=O)(c1ccc(C)cc1)c1ccccc1[C@](O)(C)C#Cc1ccccc1C.OC(C)C
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	20.063 ± 0.011 Å
b	10.21 ± 0.006 Å
c	21.815 ± 0.016 Å
α	90°
β	89.42 ± 0.02°
γ	90°
Cell volume	4468 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.244
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1501865.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501865.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501865.cif
35213	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501865 via cif-deposit CGI script.	1501865.cif