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Information card for entry 1554941
Preview
| Coordinates | 1554941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H30 Cl N O |
|---|---|
| Calculated formula | C39 H30 Cl N O |
| SMILES | O1c2cccc(Cl)c2C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of substituted dihydrobenzofurans via tandem S(N)Ar/5-exo-trig cyclization. |
| Authors of publication | Koy, Maximilian; Engle, Keary M.; Henling, Lawrence M.; Takase, Michael K.; Grubbs, Robert H. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1986 - 1989 |
| a | 14.7817 ± 0.0005 Å |
| b | 10.4931 ± 0.0003 Å |
| c | 20.1054 ± 0.0007 Å |
| α | 90° |
| β | 110.04 ± 0.0011° |
| γ | 90° |
| Cell volume | 2929.66 ± 0.17 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554941.cif |
| 238226 | 2019-11-24 | cif/ Adding structures of 1554941 via cif-deposit CGI script. |
1554941.cif |
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Users of the data should acknowledge the original authors of the
structural data.