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Information card for entry 7203890
Preview
| Coordinates | 7203890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H19 N O4 S |
|---|---|
| Calculated formula | C13 H17 N O4 S |
| SMILES | S1(OCCC2N1CCc1cc(OC)c(OC)cc21)=O |
| Title of publication | Synthesis and stereochemistry of stereoisomeric 1,2,3-oxathiazino[4,3-a]isoquinolines |
| Authors of publication | Sohár, Pál; Forró, Enik; Lázár, László; Bernáth, Gábor; Sillanpää, Reijo; Fülöp, Ferenc |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 2 |
| Pages of publication | 287 |
| a | 10.251 ± 0.001 Å |
| b | 9.291 ± 0.001 Å |
| c | 14.606 ± 0.001 Å |
| α | 90° |
| β | 104.329 ± 0.008° |
| γ | 90° |
| Cell volume | 1347.8 ± 0.2 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.94 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
7203890.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203890.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7203890.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203890.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203890.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203890.cif |
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Users of the data should acknowledge the original authors of the
structural data.