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Information card for entry 1518137
Preview
| Coordinates | 1518137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H25 N O4 |
|---|---|
| Calculated formula | C22 H25 N O4 |
| SMILES | Cc1ccc2c(c1)[C@@]13[C@](c4c(cc(c(c4OC)OC)OC)O3)(CCCC1)N2.Cc1ccc2c(c1)[C@]13[C@@](c4c(cc(c(c4OC)OC)OC)O3)(CCCC1)N2 |
| Title of publication | Bioinspired direct access to benzofuroindolines by oxidative [3 + 2] annulation of phenols and indoles. |
| Authors of publication | Denizot, Natacha; Pouilhès, Annie; Cucca, Mélissa; Beaud, Rodolphe; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5752 - 5755 |
| a | 7.6526 ± 0.0002 Å |
| b | 14.3216 ± 0.0004 Å |
| c | 17.7284 ± 0.0005 Å |
| α | 83.319 ± 0.001° |
| β | 81.257 ± 0.001° |
| γ | 75.385 ± 0.001° |
| Cell volume | 1852.08 ± 0.09 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518137.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1518137.cif |
| 127265 | 2014-11-12 | cif/ Updating files of 1518137, 1518138 Original log message: Adding full bibliography for 1518137--1518138.cif. |
1518137.cif |
| 126063 | 2014-10-30 | cif/ Adding structures of 1518137, 1518138 via cif-deposit CGI script. |
1518137.cif |
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