Crystallography Open Database

Information card for entry 1516108

Preview

Coordinates	1516108.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	not specified
Chemical 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)N2C(=O)O[C@H](CCc3ccccc3)[C@@H]2[C@H](O[Si](C)(C(C)(C)C)C)CCO1.S1(=O)(=O)N2C(=O)O[C@@H](CCc3ccccc3)[C@H]2[C@@H](O[Si](C)(C(C)(C)C)C)CCO1
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	7.248 ± 0.003 Å
b	12.231 ± 0.004 Å
c	12.439 ± 0.004 Å
α	87.85 ± 0.013°
β	81.98 ± 0.007°
γ	89.975 ± 0.011°
Cell volume	1091.2 ± 0.7 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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.	1516108.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1516108.cif
119384	2014-07-07	cif/ Updating files of 1516107, 1516108, 1516109 Original log message: Adding full bibliography for 1516107--1516109.cif.	1516108.cif
113768	2014-05-14	cif/ Adding structures of 1516107, 1516108, 1516109 via cif-deposit CGI script.	1516108.cif