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Information card for entry 7118011
Preview
| Coordinates | 7118011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Br N O3 |
|---|---|
| Calculated formula | C26 H22 Br N O3 |
| SMILES | Brc1ccc(C(=O)Oc2cc(ccc2)N2CCC[C@@]3(C(=O)c4c([C@H]23)cccc4)C)cc1 |
| Title of publication | Enantioselective synthesis of fused heterocycles with contiguous stereogenic centers by chiral phosphoric acid catalyzed symmetry breaking |
| Authors of publication | Keiji Mori; Ayaka Miyake; Takahiko Akiyama |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 16107 |
| a | 6.2811 ± 0.001 Å |
| b | 7.9645 ± 0.0012 Å |
| c | 11.2853 ± 0.0018 Å |
| α | 71.701 ± 0.001° |
| β | 89.752 ± 0.002° |
| γ | 81.716 ± 0.002° |
| Cell volume | 529.91 ± 0.14 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0195 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.675 |
| 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. |
7118011.cif |
| 169889 | 2015-10-30 | cif/ Adding structures of 7118011 via cif-deposit CGI script. |
7118011.cif |
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Users of the data should acknowledge the original authors of the
structural data.