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Information card for entry 1554948
Preview
| Coordinates | 1554948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Cl N O |
|---|---|
| Calculated formula | C24 H24 Cl N O |
| SMILES | Clc1c2C(NC(C)(C)C)C(Oc2ccc1)(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 | 16.3879 ± 0.0009 Å |
| b | 7.0026 ± 0.0004 Å |
| c | 17.8667 ± 0.001 Å |
| α | 90° |
| β | 103.718 ± 0.003° |
| γ | 90° |
| Cell volume | 1991.86 ± 0.19 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.703 |
| 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. |
1554948.cif |
| 238232 | 2019-11-24 | cif/ Adding structures of 1554948 via cif-deposit CGI script. |
1554948.cif |
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Users of the data should acknowledge the original authors of the
structural data.