Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238807
Preview
| Coordinates | 2238807.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]benzenesulfonamide |
|---|---|
| Formula | C14 H13 N O4 S |
| Calculated formula | C14 H13 N O4 S |
| SMILES | O=S(=O)(c1ccccc1)NCc1ccc2c(c1)OCO2 |
| Title of publication | <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]benzenesulfonamide: an analogue of capsaicin |
| Authors of publication | Maganhi, Stella H.; Tavares, Maurício T.; Damião, Mariana C. F. C. B.; Parise Filho, Roberto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1700 |
| a | 18.0158 ± 0.0004 Å |
| b | 5.9346 ± 0.0001 Å |
| c | 25.548 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2731.5 ± 0.11 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238807.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238807.cif |
| 91224 | 2013-12-09 | cif/ Adding structures of 2238807 via cif-deposit CGI script. |
2238807.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.