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Information card for entry 4123106
Preview
| Coordinates | 4123106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H32 Br N O4 |
|---|---|
| Calculated formula | C27 H32 Br N O4 |
| SMILES | Brc1ccc([C@H]([C@@]2(OC(=NC2=O)c2ccccc2)CCCCCC)CC(=O)C(O)(C)C)cc1 |
| Title of publication | Enantioselective Construction of Tetrasubstituted Stereogenic Carbons through Brønsted Base Catalyzed Michael Reactions: α'-Hydroxy Enones as Key Enoate Equivalent. |
| Authors of publication | Badiola, Eider; Fiser, Béla; Gómez-Bengoa, Enrique; Mielgo, Antonia; Olaizola, Iurre; Urruzuno, Iñaki; García, Jesús M; Odriozola, José M; Razkin, Jesús; Oiarbide, Mikel; Palomo, Claudio |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141209140339003 |
| a | 5.7636 ± 0.0002 Å |
| b | 16.0522 ± 0.0004 Å |
| c | 28.0601 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2596.08 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123106.cif |
| 179033 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123106.cif |
| 128644 | 2014-12-13 | cif/ Adding structures of 4123106 via cif-deposit CGI script. |
4123106.cif |
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Users of the data should acknowledge the original authors of the
structural data.