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Information card for entry 2311135
Preview
| Coordinates | 2311135.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Amino-1-phenyl-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile |
|---|---|
| Formula | C20 H14 N2 O |
| Calculated formula | C20 H14 N2 O |
| SMILES | O1C(=C([C@H](c2c3ccccc3ccc12)c1ccccc1)C#N)N |
| Title of publication | 3-Amino-1-phenyl-1H-benzo[f]chromene-2-carbonitrile. |
| Authors of publication | Akkurt, Mehmet; Kennedy, Alan R.; Mohamed, Shaaban Kamel; Younes, Sabry H. H.; Miller, Gary J. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 3 |
| Pages of publication | o401 |
| a | 9.4059 ± 0.0008 Å |
| b | 6.5009 ± 0.0005 Å |
| c | 12.4919 ± 0.001 Å |
| α | 90° |
| β | 105.914 ± 0.009° |
| γ | 90° |
| Cell volume | 734.57 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311135.cif |
| 245607 | 2019-12-25 | cif/ Adding structures of 2311135 via cif-deposit CGI script. |
2311135.cif |
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Users of the data should acknowledge the original authors of the
structural data.