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Information card for entry 2241274
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| Coordinates | 2241274.cif |
|---|---|
| Structure factors | 2241274.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Benzenesulfonamido-3-hydroxypropanoic acid |
|---|---|
| Formula | C9 H11 N O5 S |
| Calculated formula | C9 H11 N O5 S |
| SMILES | S(=O)(=O)(N[C@H](C(=O)O)CO)c1ccccc1 |
| Title of publication | Crystal structure of 2-benzenesulfonamido-3-hydroxypropanoic acid |
| Authors of publication | Jabeen, Nabila; Mushtaq, Misbah; Danish, Muhammad; Tahir, Muhammad Nawaz; Raza, Muhammad Asam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o902 - o903 |
| a | 5.0464 ± 0.0004 Å |
| b | 9.9752 ± 0.0008 Å |
| c | 21.4701 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1080.78 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241274.cif 2241274.hkl |
| 169997 | 2015-11-04 | cif/ hkl/ Adding structures of 2241274 via cif-deposit CGI script. |
2241274.cif 2241274.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.