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Information card for entry 7116311
Preview
| Coordinates | 7116311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H25 Br N2 O4 |
|---|---|
| Calculated formula | C22 H25 Br N2 O4 |
| SMILES | Brc1cc2[C@@]34CC(=C\N5C(=O)OCC5)\[C@]3(N(c2cc1)C(=O)OC(C)(C)C)CCC4 |
| Title of publication | Enantioselective gold catalyzed dearomative [2+2]-cycloaddition between indoles and allenamides. |
| Authors of publication | Jia, Minqiang; Monari, Magda; Yang, Qing-Qing; Bandini, Marco |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 12 |
| Pages of publication | 2320 - 2323 |
| a | 10.417 ± 0.005 Å |
| b | 10 ± 0.005 Å |
| c | 11.057 ± 0.005 Å |
| α | 90° |
| β | 106.396 ± 0.005° |
| γ | 90° |
| Cell volume | 1105 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116311.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116311.cif |
| 130922 | 2015-02-04 | cif/ Updating files of 7116311 Original log message: Adding full bibliography for 7116311.cif. |
7116311.cif |
| 129404 | 2015-01-07 | cif/ Adding structures of 7116311 via cif-deposit CGI script. |
7116311.cif |
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Users of the data should acknowledge the original authors of the
structural data.