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Information card for entry 4029746
Preview
| Coordinates | 4029746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HEPMS |
|---|---|
| Chemical name | N-(2-Hydroxyethyl)piperazine-N'-methanesulfonic acid |
| Formula | C7 H16 N2 O4 S |
| Calculated formula | C7 H16 N2 O4 S |
| SMILES | S(=O)(=O)([O-])CN1CC[NH+](CC1)CCO |
| 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 | 5.7353 ± 0.0005 Å |
| b | 8.6076 ± 0.0007 Å |
| c | 10.9633 ± 0.0009 Å |
| α | 75.05 ± 0.001° |
| β | 74.959 ± 0.001° |
| γ | 79.491 ± 0.001° |
| Cell volume | 501.11 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4029746.cif |
| 178476 | 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 4/02/97. |
4029746.cif |
| 171497 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing surrounding double qoutes ('"') from the _chemical_name_systematic tag values in multiple entries. |
4029746.cif |
| 120269 | 2014-07-14 | cif/ Adding structures of 4029746 via cif-deposit CGI script. |
4029746.cif |
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Users of the data should acknowledge the original authors of the
structural data.