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Information card for entry 1513457
Preview
| Coordinates | 1513457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 Br N O4 |
|---|---|
| Calculated formula | C24 H22 Br N O4 |
| SMILES | [C@]1(C(=O)OC(C)(C)N1C(=O)c1cccc2ccccc12)(C)[C@@H](c1ccccc1Br)O |
| Title of publication | Substrate Control in Enantioselective and Diastereoselective Aldol Reaction by Memory of Chirality: A Rapid Access to Enantiopure β-Hydroxy Quaternary α-Amino Acids. |
| Authors of publication | Viswambharan, Baby; Gori, Didier; Guillot, Régis; Kouklovsky, Cyrille; Alezra, Valérie |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 788 - 791 |
| a | 9.9229 ± 0.0003 Å |
| b | 10.8841 ± 0.0003 Å |
| c | 9.9414 ± 0.0003 Å |
| α | 90° |
| β | 99.819 ± 0.001° |
| γ | 90° |
| Cell volume | 1057.96 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513457.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513457.cif |
| 104590 | 2014-03-11 | cif/ Adding structures of 1513455, 1513456, 1513457, 1513458, 1513459 via cif-deposit CGI script. |
1513457.cif |
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Users of the data should acknowledge the original authors of the
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