Crystallography Open Database

Information card for entry 1504936

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Structure parameters

Formula	C16 H16 O3 S
Calculated formula	C16 H16 O3 S
SMILES	S(=O)(=O)(/C=C/[C@H](O)Cc1ccccc1)c1ccccc1
Title of publication	Asymmetric, organocatalytic, three-step synthesis of gamma-hydroxy-(E)-alpha,beta-unsaturated sulfones and esters.
Authors of publication	Petersen, Kimberly S.; Posner, Gary H.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4685 - 4687
a	5.3538 ± 0.0001 Å
b	13.5189 ± 0.0003 Å
c	20.0587 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1451.8 ± 0.06 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504936.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.	1504936.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504936.cif
42479	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504936 via cif-deposit CGI script.	1504936.cif