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Information card for entry 4029741
Preview
| Coordinates | 4029741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Sodium Morpholinomethanesulfonate |
|---|---|
| Formula | C5 H10 N Na O4 S |
| Calculated formula | C5 H10 N Na O4 S |
| SMILES | S(=O)(=O)([O-])CN1CCOCC1.[Na+] |
| Title of publication | Comparison of zwitterionic N-alkylaminomethanesulfonic acids to related compounds in the Good buffer series. |
| Authors of publication | Long, Robert D.; Hilliard, Newton P.; Chhatre, Suneel A.; Timofeeva, Tatiana V.; Yakovenko, Andrey A.; Dei, Daniel K.; Mensah, Enoch A. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2010 |
| Journal volume | 6 |
| Pages of publication | 31 |
| a | 11.0884 ± 0.001 Å |
| b | 7.3529 ± 0.0009 Å |
| c | 10.3794 ± 0.0014 Å |
| α | 90° |
| β | 105.071 ± 0.01° |
| γ | 90° |
| Cell volume | 817.14 ± 0.17 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for all reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections included in the refinement | 0.0303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0282 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029741.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029741.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 {}' |
4029741.cif |
| 120264 | 2014-07-14 | cif/ Adding structures of 4029741 via cif-deposit CGI script. |
4029741.cif |
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Users of the data should acknowledge the original authors of the
structural data.