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Information card for entry 2019839
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| Coordinates | 2019839.cif |
|---|---|
| Structure factors | 2019839.hkl |
| Original IUCr paper | HTML |
| Common name | 4-(4-Methylphenyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
|---|---|
| Chemical name | <i>rac</i>-3-Hydroxy-2-(<i>p</i>-tolyl)-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-4,7-methanoisoindol-1-one |
| Formula | C16 H17 N O2 |
| Calculated formula | C16 H17 N O2 |
| SMILES | O[C@H]1N(c2ccc(C)cc2)C(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C=C1.O[C@@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1 |
| Title of publication | Crystal structure ofrac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one |
| Authors of publication | Aslantaş, Mehmet; Çelik, Cumali; Çelik, Ömer; Karayel, Arzu |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o143 |
| a | 6.5067 ± 0.0002 Å |
| b | 9.7385 ± 0.0002 Å |
| c | 21.078 ± 0.0005 Å |
| α | 90° |
| β | 97.154 ± 0.001° |
| γ | 90° |
| Cell volume | 1325.22 ± 0.06 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0816 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019839.cif 2019839.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019839.cif 2019839.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019839.cif 2019839.hkl |
| 130892 | 2015-02-04 | cif/ hkl/ Adding structures of 2019839 via cif-deposit CGI script. |
2019839.cif 2019839.hkl |
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