Crystallography Open Database

Information card for entry 7152381

Preview

Coordinates	7152381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O4 S
Calculated formula	C13 H18 O4 S
SMILES	C1(=S)O[C@@H]2CC[C@@]3([C@]2(CC2(CC3)OCCO2)O1)C.C1(=S)O[C@H]2CC[C@]3([C@@]2(CC2(CC3)OCCO2)O1)C
Title of publication	Synthesis of the trans-hydrindane core of dictyoxetane.
Authors of publication	Defaut, Benedicte; Parsons, Thomas B.; Spencer, Neil; Male, Louise; Kariuki, Benson M.; Grainger, Richard S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	25
Pages of publication	4926 - 4932
a	10.0589 ± 0.0001 Å
b	10.5323 ± 0.0001 Å
c	12.3056 ± 0.0001 Å
α	90°
β	100.646 ± 0.001°
γ	90°
Cell volume	1281.26 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180309 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23.	7152381.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152381.cif
60488	2012-06-14	cif/ Adding structures of 7152380, 7152381 via cif-deposit CGI script.	7152381.cif