Crystallography Open Database

Information card for entry 1516109

Preview

Coordinates	1516109.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-((tert-butyldimethylsilyl)oxy)-6-phenethyl-tetrahydrooxazolo[3,4-c][1,2,3]oxathiazepin-8(3H)-one 1,1-dioxide
Formula	C20 H31 N O6 S Si
Calculated formula	C20 H31 N O6 S Si
SMILES	S1(=O)(=O)OCC[C@@H](O[Si](C(C)(C)C)(C)C)[C@@H]2N1C(=O)O[C@H]2CCc1ccccc1.S1(=O)(=O)OCC[C@H](O[Si](C(C)(C)C)(C)C)[C@H]2N1C(=O)O[C@@H]2CCc1ccccc1
Title of publication	Complete stereodivergence in the synthesis of 2-amino-1,3-diols from allenes
Authors of publication	Adams, Christopher S.; Grigg, R. David; Schomaker, Jennifer M.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	8
Pages of publication	3046
a	6.9812 ± 0.0005 Å
b	22.209 ± 0.002 Å
c	14.9476 ± 0.0008 Å
α	90°
β	96.282 ± 0.004°
γ	90°
Cell volume	2303.6 ± 0.3 Å³
Cell temperature	100 ± 1.5 K
Ambient diffraction temperature	100 ± 1.5 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	4
Has coordinates	Yes
Has disorder	Yes
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.	1516109.cif
119384	2014-07-07	cif/ Updating files of 1516107, 1516108, 1516109 Original log message: Adding full bibliography for 1516107--1516109.cif.	1516109.cif
113768	2014-05-14	cif/ Adding structures of 1516107, 1516108, 1516109 via cif-deposit CGI script.	1516109.cif