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Information card for entry 4032450
Preview
| Coordinates | 4032450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Br O4 |
|---|---|
| Calculated formula | C19 H19 Br O4 |
| SMILES | Brc1ccc(COC(=O)C[C@H](C(=O)OCC)c2ccccc2)cc1 |
| Title of publication | Catalytic, Enantioselective β-Protonation through a Cooperative Activation Strategy. |
| Authors of publication | Wang, Michael H.; Barsoum, David; Schwamb, C. Benjamin; Cohen, Daniel T.; Goess, Brian C.; Riedrich, Matthias; Chan, Audrey; Maki, Brooks E.; Mishra, Rama K.; Scheidt, Karl A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| a | 5.7229 ± 0.0001 Å |
| b | 9.5442 ± 0.0002 Å |
| c | 32.0798 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1752.21 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.88 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032450.cif |
| 195790 | 2017-04-27 | cif/ Adding structures of 4032450 via cif-deposit CGI script. |
4032450.cif |
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Users of the data should acknowledge the original authors of the
structural data.