Crystallography Open Database

Information card for entry 1534349

Preview

Structure parameters

Common name	1,2,3-triol
Chemical name	(3R,4S,5S)-4-benzyloxy-2,2-dimethyl-5-tris(trimethylsilyl)siloxy-6-phenylhex-1-en-3-ol
Formula	C30 H54 O3 Si4
Calculated formula	C30 H54 O3 Si4
SMILES	[Si]([Si](C)(C)C)([Si](C)(C)C)([Si](C)(C)C)O[C@H]([C@@H](OCc1ccccc1)[C@H](O)C(C)(C)C)Cc1ccccc1.[Si]([Si](C)(C)C)([Si](C)(C)C)([Si](C)(C)C)O[C@@H]([C@H](OCc1ccccc1)[C@@H](O)C(C)(C)C)Cc1ccccc1
Title of publication	A highly diastereoselective “super silyl” governed aldol reaction: synthesis of α,β-dioxyaldehydes and 1,2,3-triols
Authors of publication	Gati, Wafa; Yamamoto, Hisashi
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	394
a	11.113 ± 0.003 Å
b	35.197 ± 0.009 Å
c	9.482 ± 0.003 Å
α	90°
β	102.084 ± 0.007°
γ	90°
Cell volume	3626.6 ± 1.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1534349.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1534349.cif
175923	2016-02-05	cif/ Updating files of 1534349, 1534350 Original log message: Adding full bibliography for 1534349--1534350.cif.	1534349.cif
160972	2015-10-08	cif/ Adding structures of 1534349, 1534350 via cif-deposit CGI script.	1534349.cif