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Information card for entry 4108756
Preview
| Coordinates | 4108756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H34 N2 O5 S |
|---|---|
| Calculated formula | C32 H34 N2 O5 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)N[C@H](c1ccccc1)[C@@](c1ccccc1)(C(=O)OC)N(CC)c1ccc(cc1)OC.c1(ccc(cc1)C)S(=O)(=O)N[C@@H](c1ccccc1)[C@](c1ccccc1)(C(=O)OC)N(CC)c1ccc(cc1)OC |
| Title of publication | Three Component Coupling of α-Iminoesters via Umpolung Addition of Organometals: Synthesis of α,α-Disubstituted α-Amino Acids |
| Authors of publication | Joshua S. Dickstein; Michael W. Fennie; Amber L. Norman; Betty J. Paulose; Marisa C. Kozlowski |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 15794 - 15795 |
| a | 11.9729 ± 0.0016 Å |
| b | 12.259 ± 0.002 Å |
| c | 12.508 ± 0.002 Å |
| α | 115.616 ± 0.008° |
| β | 94.121 ± 0.009° |
| γ | 103.653 ± 0.008° |
| Cell volume | 1576.6 ± 0.4 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1617 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108756.cif |
| 178833 | 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 4/10/87. |
4108756.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108756.cif |
| 57124 | 2012-05-16 | cif/ Adding structures of 4108756 via cif-deposit CGI script. |
4108756.cif |
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Users of the data should acknowledge the original authors of the
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