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Information card for entry 7151177
Preview
| Coordinates | 7151177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H22 F3 N O6 S2 |
|---|---|
| Calculated formula | C15 H22 F3 N O6 S2 |
| SMILES | C12([C@H](NC(=O)C(F)(F)F)[C@H]3OCO[C@@H]3[C@@H]([C@@H](O)C1)OCOC)SCCCS2 |
| Title of publication | D-glucosamine trimethylene dithioacetal derivatives: formation of six- and seven-membered ring amino carbasugars. Synthesis of (-)-calystegine B3. |
| Authors of publication | Chen, Yue-Lei; Redlich, Hartmut; Bergander, Klaus; Fröhlich, Roland |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 20 |
| Pages of publication | 3330 - 3339 |
| a | 9.905 ± 0.001 Å |
| b | 9.905 ± 0.001 Å |
| c | 39.488 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3874.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151177.cif |
| 180297 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11. |
7151177.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151177.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151177.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151177.cif |
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Users of the data should acknowledge the original authors of the
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