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Information card for entry 2238832
Preview
| Coordinates | 2238832.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>exo</i>-1,7-Dimethyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
|---|---|
| Formula | C16 H15 N O3 |
| Calculated formula | C16 H15 N O3 |
| SMILES | C1(=O)[C@H]2[C@@]3(C=C[C@@]([C@H]2C(=O)N1c1ccccc1)(C)O3)C.C1(=O)[C@@H]2[C@]3(C=C[C@]([C@@H]2C(=O)N1c1ccccc1)(C)O3)C |
| Title of publication | <i>exo</i>-1,7-Dimethyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
| Authors of publication | Pineda-Contreras, Armando; Vázquez-Vuelvas, Oscar Fernando; Negrete-López, Laura Edith; García-Ortega, Héctor; Flores-Alamo, Marcos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1756 |
| a | 8.1267 ± 0.0006 Å |
| b | 9.857 ± 0.0008 Å |
| c | 17.2099 ± 0.0012 Å |
| α | 90° |
| β | 93.564 ± 0.007° |
| γ | 90° |
| Cell volume | 1375.93 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2238832.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. |
2238832.cif |
| 92019 | 2014-01-12 | cif/ Adding structures of 2238832 via cif-deposit CGI script. |
2238832.cif |
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