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Information card for entry 2237565
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| Coordinates | 2237565.cif |
|---|---|
| Structure factors | 2237565.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]-4-methylbenzamide |
|---|---|
| Formula | C16 H15 N O3 |
| Calculated formula | C16 H15 N O3 |
| SMILES | O1c2c(OC1)ccc(c2)CNC(=O)c1ccc(cc1)C |
| Title of publication | <i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]-4-methylbenzamide: an analogue of capsaicin |
| Authors of publication | Maganhi, Stella H.; Damião, Mariana C. F. C. B.; Tavares, Maurício T.; Parise Filho, Roberto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o332 |
| a | 4.981 ± 0.0002 Å |
| b | 26.652 ± 0.001 Å |
| c | 10.0545 ± 0.0003 Å |
| α | 90° |
| β | 92.139 ± 0.002° |
| γ | 90° |
| Cell volume | 1333.84 ± 0.08 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237565.cif 2237565.hkl |
| 181297 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75. |
2237565.cif 2237565.hkl |
| 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. |
2237565.cif 2237565.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237565.cif 2237565.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237565.cif 2237565.hkl |
| 78866 | 2013-04-02 | cif/ Adding structures of 2237565 via cif-deposit CGI script. |
2237565.cif |
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Users of the data should acknowledge the original authors of the
structural data.