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Information card for entry 4028766
Preview
| Coordinates | 4028766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3S,4'R,5'R)-'N,N-dimethyl-3-[4',5'-bis(methoxydiphenylmethyl)- 1',3',2'-dioxaborolan-2'-yl]-5-methyl-hex-4-en amide |
|---|---|
| Formula | C39 H44 B N O5 |
| Calculated formula | C39 H44 B N O5 |
| SMILES | O1[C@H]([C@@H](OB1[C@@H](CC(=O)N(C)C)C=C(C)C)C(OC)(c1ccccc1)c1ccccc1)C(OC)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Highly-Substituted Enantiomerically Pure Allylboronic Esters and Investigation of Their Stereoselective Addition to Aldehydes |
| Authors of publication | Roza Vahabi; Wolfgang Frey; Jörg Pietruszka |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11549 - 11559 |
| a | 10.46 ± 0.0008 Å |
| b | 16.7619 ± 0.0015 Å |
| c | 19.5379 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3425.6 ± 0.5 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4028766.cif |
| 178466 | 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 4/02/87. |
4028766.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4028766.cif |
| 95103 | 2014-01-28 | cif/ Adding structures of 4028766 via cif-deposit CGI script. |
4028766.cif |
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Users of the data should acknowledge the original authors of the
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