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Information card for entry 4103821
Preview
| Coordinates | 4103821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H29 B Mo N7 O6 |
|---|---|
| Calculated formula | C29 H29 B Mo N7 O6 |
| SMILES | [Mo]123([CH]4[C@H]5CC(=O)C[C@](C(=O)[CH]1=4)(CC)N5C(=O)OCc1ccccc1)(C#[O])(C#[O])[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31.[Mo]123([CH]4[C@@H]5CC(=O)C[C@@](C(=O)[CH]1=4)(CC)N5C(=O)OCc1ccccc1)(C#[O])(C#[O])[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31 |
| Title of publication | Organometallic Enantiomeric Scaffolding. Sequential Semipinacol/1,5-"Michael-like" Reactions as a Strategic Approach to Bridgehead-Quaternary Center Aza[3.3.1]Bicyclics: Application to the Total Synthesis of (-)-Adaline |
| Authors of publication | Thomas C. Coombs; Yongqiang Zhang; Ethel C. Garnier-Amblard; Lanny S. Liebeskind |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 876 - 877 |
| a | 21.1763 ± 0.0014 Å |
| b | 21.1763 ± 0.0014 Å |
| c | 12.835 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5755.7 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178784 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38. |
4103821.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103821.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103821.cif |
| 28296 | 2011-10-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103821 via cif-deposit CGI script. |
4103821.cif |
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Users of the data should acknowledge the original authors of the
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