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Information card for entry 2006336
Preview
| Coordinates | 2006336.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2S)-cis-1-benzyloxycarbonyl-(5R)-(2R-hydroxyphenylethyl)-proline tert-butyl ester. |
|---|---|
| Formula | C25 H31 N O5 |
| Calculated formula | C25 H31 N O5 |
| SMILES | O=C(OCc1ccccc1)N1[C@@H](C[C@@H](O)c2ccccc2)CC[C@H]1C(=O)OC(C)(C)C |
| Title of publication | Two 1,5-Disubstituted Proline Esters |
| Authors of publication | Soave, Raffaella; Roversi, Pietro; Destro, Riccardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 7 |
| Pages of publication | 933 - 936 |
| a | 11.456 ± 0.001 Å |
| b | 9.708 ± 0.001 Å |
| c | 12.024 ± 0.001 Å |
| α | 90° |
| β | 116.79 ± 0.01° |
| γ | 90° |
| Cell volume | 1193.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Goodness-of-fit parameter for all reflections | 0.891 |
| Goodness-of-fit parameter for significantly intense reflections | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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