Crystallography Open Database

Information card for entry 7113673

Preview

Coordinates	7113673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 O2 S2
Calculated formula	C24 H30 O2 S2
SMILES	S([C@H]1C(O[C@H]2[C@H](OC([C@H](Sc3ccccc3)C2)(C)C)C1)(C)C)c1ccccc1
Title of publication	Thermodynamically controlled cyclisation reactions with double phenylsulfanyl migration
Authors of publication	Carlisle, Julie; Fox, David J.; Warren, Stuart
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2696 - 2697
a	9.7835 ± 0.0003 Å
b	11.2223 ± 0.0004 Å
c	10.628 ± 0.0003 Å
α	90°
β	109.981 ± 0.002°
γ	90°
Cell volume	1096.64 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104870
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209799 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104869-7104870, 7113672-7113673. Marking entries 7113672-7113673 as duplicates of entries 7113672-7113673.	7113673.cif
180250	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/36.	7113673.cif
115198	2014-06-02	cif/ Adding structures of 7113672, 7113673 via cif-deposit CGI script.	7113673.cif