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Information card for entry 7158007
Preview
| Coordinates | 7158007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | conjugated triene |
|---|---|
| Formula | C20 H22 N2 |
| Calculated formula | C20 H22 N2 |
| SMILES | C1CC(=C(C=C)c2c1cccc2)/C(=C\C#N)N1CCCCC1 |
| Title of publication | Step-wise and one-pot synthesis of highly substituted conjugated trienes from 2-oxobenzo[<i>h</i>]chromenes/2<i>H</i>-pyran-2-ones. |
| Authors of publication | Elagamy, Amr; Althagafi, Ismail; Pratap, Ramendra |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 17 |
| Pages of publication | 3901 - 3910 |
| a | 6.251 ± 0.0002 Å |
| b | 18.8202 ± 0.0006 Å |
| c | 14.227 ± 0.0005 Å |
| α | 90° |
| β | 98.706 ± 0.003° |
| γ | 90° |
| Cell volume | 1654.45 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.2139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158007.cif |
| 266152 | 2021-06-05 | cif/ Updating files of 7158006, 7158007 Original log message: Adding full bibliography for 7158006--7158007.cif. |
7158007.cif |
| 263544 | 2021-04-02 | cif/ Adding structures of 7158006, 7158007 via cif-deposit CGI script. |
7158007.cif |
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Users of the data should acknowledge the original authors of the
structural data.