Crystallography Open Database

Information card for entry 1504241

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Structure parameters

Formula	C23 H28 O3 S
Calculated formula	C23 H28 O3 S
SMILES	S(=O)(c1ccc(cc1)C)C[C@@]1(Oc2c(c(c(O)c(c2C)C)C)CC1)CC=C
Title of publication	Stereocontrolled generation of the (2R) chroman core of vitamin E: total synthesis of (2R,4'RS,8'RS)-alpha-tocopherol.
Authors of publication	Hernández-Torres, Gloria; Urbano, Antonio; Carreño, M Carmen; Colobert, Françoise
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4930 - 4933
a	11.0848 ± 0.0004 Å
b	8.9222 ± 0.0003 Å
c	11.2461 ± 0.0004 Å
α	90°
β	116.209 ± 0.002°
γ	90°
Cell volume	997.9 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0297
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504241.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.	1504241.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504241.cif
39533	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504241 via cif-deposit CGI script.	1504241.cif