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Information card for entry 2237891
Preview
| Coordinates | 2237891.cif |
|---|---|
| Structure factors | 2237891.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Methylphenyl)-3-oxo-4-phenyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-6-carbonitrile |
|---|---|
| Formula | C26 H22 N2 O |
| Calculated formula | C26 H22 N2 O |
| SMILES | Cc1ccc(cc1)N1C[C@@H]2[C@@H](C1=O)[C@@H](c1c(C2)ccc(c1)C#N)c1ccccc1.Cc1ccc(cc1)N1C[C@H]2[C@H](C1=O)[C@H](c1c(C2)ccc(c1)C#N)c1ccccc1 |
| Title of publication | 2-(4-Methylphenyl)-3-oxo-4-phenyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-6-carbonitrile |
| Authors of publication | Wen, Lei; Hu, Yimin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o652 |
| a | 25.005 ± 0.006 Å |
| b | 5.5023 ± 0.0014 Å |
| c | 14.79 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2034.9 ± 0.9 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1261 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2237891.cif 2237891.hkl |
| 181300 | 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 2/23/78. |
2237891.cif 2237891.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. |
2237891.cif 2237891.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. |
2237891.cif 2237891.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237891.cif 2237891.hkl |
| 86572 | 2013-07-11 | cif/ Adding structures of 2237891 via cif-deposit CGI script. |
2237891.cif |
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Users of the data should acknowledge the original authors of the
structural data.