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Information card for entry 4034783
Preview
| Coordinates | 4034783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 F N O2 |
|---|---|
| Calculated formula | C23 H26 F N O2 |
| SMILES | Fc1ccc([C@]23C(=O)N([C@H](CO[C@H]2C3)CC(C)C)Cc2ccccc2)cc1 |
| Title of publication | Desymmetrization of Cyclopropenes via the Potassium-Templated Diastereoselective 7- exo- trig Cycloaddition of Tethered Amino Alcohols toward Enantiopure Cyclopropane-Fused Oxazepanones with Antimycobacterial Activity. |
| Authors of publication | Maslivetc, Vladimir A.; Turner, Danielle N.; McNair, Kimberly N.; Frolova, Liliya; Rogelj, Snezna; Maslivetc, Anna A.; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5650 - 5664 |
| a | 7.8387 ± 0.0001 Å |
| b | 15.5575 ± 0.0002 Å |
| c | 15.9678 ± 0.0002 Å |
| α | 90° |
| β | 90.449 ± 0.001° |
| γ | 90° |
| Cell volume | 1947.22 ± 0.04 Å3 |
| Cell temperature | 149.98 ± 0.1 K |
| Ambient diffraction temperature | 149.98 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 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. |
4034783.cif |
| 226306 | 2019-11-11 | cif/ Adding structures of 4034783 via cif-deposit CGI script. |
4034783.cif |
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Users of the data should acknowledge the original authors of the
structural data.