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Information card for entry 4123294
Preview
| Coordinates | 4123294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl (2S,3S)-2-((tert-butoxycarbonyl)amino)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoate |
|---|---|
| Formula | C21 H22 Cl F2 N O4 |
| Calculated formula | C21 H22 Cl F2 N O4 |
| SMILES | Clc1ccc([C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)OC)c2cc(F)cc(F)c2)cc1 |
| Title of publication | Catalytic, Asymmetric, and Stereodivergent Synthesis of Non-Symmetric β,β-Diaryl-α-Amino Acids. |
| Authors of publication | Molinaro, Carmela; Scott, Jeremy P.; Shevlin, Michael; Wise, Christopher; Ménard, Alain; Gibb, Andrew; Junker, Ellyn M.; Lieberman, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 999 - 1006 |
| a | 10.3707 ± 0.0004 Å |
| b | 5.1424 ± 0.0002 Å |
| c | 19.9292 ± 0.0008 Å |
| α | 90° |
| β | 104.805 ± 0.0014° |
| γ | 90° |
| Cell volume | 1027.54 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123294.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123294.cif |
| 130633 | 2015-02-04 | cif/ Updating files of 4123294 Original log message: Adding full bibliography for 4123294.cif. |
4123294.cif |
| 129869 | 2015-01-17 | cif/ Adding structures of 4123294 via cif-deposit CGI script. |
4123294.cif |
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