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Information card for entry 4128744
Preview
| Coordinates | 4128744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H9 Cl O2 |
|---|---|
| Calculated formula | C11 H9 Cl O2 |
| SMILES | Clc1ccc([C@@H]2[C@@H]3[C@H]2COC3=O)cc1 |
| Title of publication | Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases. |
| Authors of publication | Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9145 - 9150 |
| a | 5.5115 ± 0.0001 Å |
| b | 9.7152 ± 0.0002 Å |
| c | 8.7681 ± 0.0002 Å |
| α | 90° |
| β | 96.864 ± 0.002° |
| γ | 90° |
| Cell volume | 466.126 ± 0.017 Å3 |
| Cell temperature | 99.98 ± 0.1 K |
| Ambient diffraction temperature | 99.98 ± 0.1 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221814 (current) | 2019-11-03 | cif/ Adding structures of 4128744 via cif-deposit CGI script. |
4128744.cif |
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Users of the data should acknowledge the original authors of the
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