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Information card for entry 4129245
Preview
| Coordinates | 4129245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H31 Br N2 O5 |
|---|---|
| Calculated formula | C27 H31 Br N2 O5 |
| Title of publication | Diastereo- and enantioselective addition of anilide-functionalized allenoates to N-acylimines catalyzed by a pyridylalanine-based peptide. |
| Authors of publication | Mbofana, Curren T.; Miller, Scott J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3285 - 3292 |
| a | 10.3367 ± 0.0003 Å |
| b | 11.7642 ± 0.0003 Å |
| c | 12.4129 ± 0.0009 Å |
| α | 91.596 ± 0.007° |
| β | 111.824 ± 0.008° |
| γ | 96.479 ± 0.007° |
| Cell volume | 1388.32 ± 0.14 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1685 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4129245.cif |
| 240016 | 2019-11-25 | cif/ Adding structures of 4129245 via cif-deposit CGI script. |
4129245.cif |
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Users of the data should acknowledge the original authors of the
structural data.