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Information card for entry 1518138
Preview
| Coordinates | 1518138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N2 O3 |
|---|---|
| Calculated formula | C22 H22 N2 O3 |
| SMILES | C1(=O)CCC[C@@H]2[C@@]34[C@](CCN12)(c1c(ccc(c1)OC)O4)c1c(cccc1)N3.C1(=O)CCC[C@H]2[C@]34[C@@](CCN12)(c1c(ccc(c1)OC)O4)c1c(cccc1)N3 |
| 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 | 15.4467 ± 0.0014 Å |
| b | 16.2308 ± 0.0015 Å |
| c | 7.0318 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1763 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1413 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
1518138.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518138.cif |
| 127265 | 2014-11-12 | cif/ Updating files of 1518137, 1518138 Original log message: Adding full bibliography for 1518137--1518138.cif. |
1518138.cif |
| 126063 | 2014-10-30 | cif/ Adding structures of 1518137, 1518138 via cif-deposit CGI script. |
1518138.cif |
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