Crystallography Open Database

Information card for entry 1502043

1502042 << 1502043 >> 1502044

Preview

Coordinates	1502043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 O2 S
Calculated formula	C14 H20 O2 S
SMILES	S([C@@H]1[C@@H](OCCC1)CCCO)c1ccccc1.S([C@H]1[C@H](OCCC1)CCCO)c1ccccc1
Title of publication	Acid-catalyzed regioselective sulfetherification of alkenols and stereoselective rearrangement of tetrahydrofuran to tetrahydropyran.
Authors of publication	Wang, Haining; Huang, Deshun; Cheng, Donghao; Li, Lijun; Shi, Yian
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1650 - 1653
a	12.116 ± 0.002 Å
b	6.5574 ± 0.0013 Å
c	17.062 ± 0.003 Å
α	90°
β	104.09 ± 0.03°
γ	90°
Cell volume	1314.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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.	1502043.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502043.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502043.cif
35370	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502043 via cif-deposit CGI script.	1502043.cif