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Information card for entry 4026735
Preview
| Coordinates | 4026735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O |
|---|---|
| Calculated formula | C20 H22 O |
| SMILES | O1[C@@H](CC=C[C@@H]1C(c1ccccc1)c1ccccc1)CC.O1[C@H](CC=C[C@H]1C(c1ccccc1)c1ccccc1)CC |
| Title of publication | Bi(OTf)3-, TfOH-, and TMSOTf- Mediated, One-Pot Epoxide Rearrangement, Addition, and Intramolecular Silyl-Modified Sakurai (ISMS) Cascade toward Dihydropyrans: Comparison of Catalysts and Role of Bi(OTf)3 |
| Authors of publication | R. Frederick Lambert; Robert J. Hinkle; Stephen E. Ammann; Yajing Lian; Jia Liu; Shane E. Lewis; Robert D. Pike |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9269 - 9277 |
| a | 17.2161 ± 0.0003 Å |
| b | 5.9583 ± 0.0001 Å |
| c | 17.2485 ± 0.0003 Å |
| α | 90° |
| β | 116.211 ± 0.001° |
| γ | 90° |
| Cell volume | 1587.39 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026735.cif |
| 178446 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026735.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026735.cif |
| 40810 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026735 via cif-deposit CGI script. |
4026735.cif |
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Users of the data should acknowledge the original authors of the
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