Crystallography Open Database

Information card for entry 1508234

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Structure parameters

Formula	C17 H24 O3 S
Calculated formula	C17 H24 O3 S
SMILES	S(=O)(=O)(O[C@H]1[C@H](C(=C)C)CC[C@H](C1)C)c1ccc(cc1)C
Title of publication	Guided desaturation of unactivated aliphatics.
Authors of publication	Voica, Ana-Florina; Mendoza, Abraham; Gutekunst, Will R.; Fraga, Jorge Otero; Baran, Phil S.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	8
Pages of publication	629 - 635
a	5.9123 ± 0.0003 Å
b	15.7609 ± 0.0007 Å
c	17.3746 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1619.02 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0291
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1508234.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.	1508234.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508234.cif
63809	2012-08-10	cif/ Adding structures of 1508234 via cif-deposit CGI script.	1508234.cif