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Information card for entry 7152458
Preview
| Coordinates | 7152458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H31 N O4 |
|---|---|
| Calculated formula | C16 H31 N O4 |
| SMILES | O=C(OC(C)(C)C)C[C@H](NC(C)C)[C@@H]1OC(O[C@H]1C)(C)C |
| Title of publication | On the origins of diastereoselectivity in the conjugate additions of the antipodes of lithium N-benzyl-(N-α-methylbenzyl)amide to enantiopure cis- and trans-dioxolane containing α,β-unsaturated esters. |
| Authors of publication | Davies, Stephen G.; Foster, Emma M.; Frost, Aileen B.; Lee, James A.; Roberts, Paul M.; Thomson, James E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 6186 - 6200 |
| a | 22.1832 ± 0.0006 Å |
| b | 5.8375 ± 0.0002 Å |
| c | 14.5119 ± 0.0004 Å |
| α | 90° |
| β | 105.895 ± 0.0012° |
| γ | 90° |
| Cell volume | 1807.36 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections | 0.121 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9701 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152458.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152458.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152458.cif |
| 64388 | 2012-08-12 | cif/ Adding structures of 7152458, 7152459, 7152460, 7152461 via cif-deposit CGI script. |
7152458.cif |
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Users of the data should acknowledge the original authors of the
structural data.