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Information card for entry 4518688
Preview
| Coordinates | 4518688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (2S,4aS,7aR)-2-(3-bromophenyl)-4,4,7,7- tetramethylhexahydrocyclopenta[d][1,3]dioxine |
|---|---|
| Formula | C17 H23 Br O2 |
| Calculated formula | C17 H23 Br O2 |
| SMILES | Brc1cc([C@H]2O[C@H]3C(C)(CC[C@@H]3C(O2)(C)C)C)ccc1 |
| Title of publication | Enantio- and Diastereoselective Carbonyl-Ene Cyclization–Acetalization Tandem Reaction Catalyzed by Tris(pentafluorophenyl)borane-Assisted Chiral Phosphoric Acids |
| Authors of publication | Ishihara, Hideyuki; Huang, Jianhao; Mochizuki, Takuya; Hatano, Manabu; Ishihara, Kazuaki |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 6121 - 6127 |
| a | 5.9557 ± 0.0009 Å |
| b | 10.9058 ± 0.0017 Å |
| c | 24.74 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1606.9 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518688.cif |
| 265748 | 2021-06-04 | cif/ Updating files of 4518688 Original log message: Adding full bibliography for 4518688.cif. |
4518688.cif |
| 264986 | 2021-05-07 | cif/ Adding structures of 4518688 via cif-deposit CGI script. |
4518688.cif |
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Users of the data should acknowledge the original authors of the
structural data.