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Information card for entry 1514216
Preview
| Coordinates | 1514216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 N O2 S |
|---|---|
| Calculated formula | C26 H21 N O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2c2c1cc(cc2)c1ccccc1 |
| Title of publication | De novo synthesis of multisubstituted aryl amines using alkene cross metathesis. |
| Authors of publication | Tatton, Matthew R; Simpson, Iain; Donohoe, Timothy J |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1920 - 1923 |
| a | 13.287 ± 0.0005 Å |
| b | 11.2749 ± 0.0003 Å |
| c | 13.4828 ± 0.0005 Å |
| α | 87.937 ± 0.003° |
| β | 97.022 ± 0.003° |
| γ | 88.976 ± 0.003° |
| Cell volume | 2002.9 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections | 0.1336 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9729 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514216.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1514216.cif |
| 110603 | 2014-04-19 | cif/ Updating files of 1514216 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514216.cif. |
1514216.cif |
| 108716 | 2014-04-02 | cif/ Adding structures of 1514215, 1514216 via cif-deposit CGI script. |
1514216.cif |
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Users of the data should acknowledge the original authors of the
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