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Information card for entry 2311285
Preview
| Coordinates | 2311285.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Amino-1-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile |
|---|---|
| Formula | C21 H16 N2 O2 |
| Calculated formula | C21 H16 N2 O2 |
| SMILES | O1C(=C(C(c2c3ccccc3ccc12)c1ccc(OC)cc1)C#N)N |
| Title of publication | Crystal structure of 3-amino-1-(4-meth-oxy-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile. |
| Authors of publication | Mohamed, Shaaban K.; Horton, Peter N.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 7 |
| Pages of publication | o468 - 9 |
| a | 20.6017 ± 0.0014 Å |
| b | 6.1461 ± 0.0004 Å |
| c | 25.9689 ± 0.0016 Å |
| α | 90° |
| β | 94.332 ± 0.004° |
| γ | 90° |
| Cell volume | 3278.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2311285.cif |
| 245758 | 2019-12-25 | cif/ Adding structures of 2311285 via cif-deposit CGI script. |
2311285.cif |
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Users of the data should acknowledge the original authors of the
structural data.