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Information card for entry 1555003
Preview
| Coordinates | 1555003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H30 F N O2 |
|---|---|
| Calculated formula | C27 H30 F N O2 |
| SMILES | F[C@@H](c1ccccc1)[C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C.F[C@H](c1ccccc1)[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Asymmetric Synthesis of Substituted anti-β-Fluorophenylalanines. |
| Authors of publication | Davies, Stephen G.; Fletcher, Ai M.; Frost, Aileen B.; Roberts, Paul M.; Thomson, James E. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2254 - 2257 |
| a | 9.3088 ± 0.0004 Å |
| b | 9.5092 ± 0.0004 Å |
| c | 14.5742 ± 0.0007 Å |
| α | 92.724 ± 0.004° |
| β | 104.673 ± 0.004° |
| γ | 110 ± 0.004° |
| Cell volume | 1159.92 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for all reflections | 0.1201 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9873 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555003.cif |
| 238268 | 2019-11-24 | cif/ Adding structures of 1555003, 1555004, 1555005, 1555006, 1555007, 1555008 via cif-deposit CGI script. |
1555003.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.