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Information card for entry 4024619
Preview
| Coordinates | 4024619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H12 Br N O3 S |
|---|---|
| Calculated formula | C10 H12 Br N O3 S |
| SMILES | c1cc(ccc1S(=O)(=O)N1CCOCC1)Br |
| Title of publication | Dynamic 1H NMR Spectroscopic Study of the Ring Inversion in N-Sulfonyl Morpholines-Studies on N-S Interactions |
| Authors of publication | Ali Reza Modarresi-Alam; Homeyra Alsadat Amirazizi; Hajar Bagheri; Hamid-Reza Bijanzadeh; Erich Kleinpeter |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4740 - 4746 |
| a | 6.2808 ± 0.0013 Å |
| b | 8.2425 ± 0.001 Å |
| c | 11.701 ± 0.002 Å |
| α | 90° |
| β | 95.044 ± 0.016° |
| γ | 90° |
| Cell volume | 603.39 ± 0.18 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1938 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024619.cif |
| 178425 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/46. |
4024619.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" |
4024619.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024619.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024619.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024619.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024619.cif |
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Users of the data should acknowledge the original authors of the
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