Crystallography Open Database

Information card for entry 1503408

Preview

Coordinates	1503408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 O3 S
Calculated formula	C22 H26 O3 S
SMILES	S(c1ccc(cc1)C)(C[C@]1(CCc2c(c(c(c(c2)O)C)C)O1)CC=C)=O
Title of publication	Enantioselective total synthesis of the natural gamma-tocopherol metabolite (S)-gamma-CEHC [(S)-LLU-alpha].
Authors of publication	Lecea, Mercedes; Hernández-Torres, Gloria; Urbano, Antonio; Carreño, M Carmen; Colobert, Françoise
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	580 - 583
a	6.9488 ± 0.0003 Å
b	12.9267 ± 0.0009 Å
c	21.5644 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1937.02 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0401
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1503408.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503408.cif
37281	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503408 via cif-deposit CGI script.	1503408.cif