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Information card for entry 1516108
Preview
| Coordinates | 1516108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516108.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. |
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 |
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Users of the data should acknowledge the original authors of the
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