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Information card for entry 4036492
Preview
| Coordinates | 4036492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-Methyl-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine |
|---|---|
| Chemical name | 5B |
| Formula | C14 H9 F3 N2 |
| Calculated formula | C14 H9 F3 N2 |
| SMILES | c1cc2c(c(c3ccccc3)cc(C(F)(F)F)n2)[nH]1 |
| Title of publication | Effect of Bronsted Acids and Bases, and Lewis Acid (Sn(2+)) on the Regiochemistry of the Reaction of Amines with Trifluoromethyl-β-diketones: Reaction of 3-Aminopyrrole to Selectively Produce Regioisomeric 1H-Pyrrolo[3,2-b]pyridines. |
| Authors of publication | De Rosa, Michael; Arnold, David; Hartline, Douglas; Truong, Linda; Verner, Roman; Wang, Tianwei; Westin, Christian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12288 - 12299 |
| a | 11.813 ± 0.009 Å |
| b | 11.294 ± 0.009 Å |
| c | 18.965 ± 0.014 Å |
| α | 90° |
| β | 107.73 ± 0.011° |
| γ | 90° |
| Cell volume | 2410 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2217 |
| Residual factor for significantly intense reflections | 0.1161 |
| Weighted residual factors for significantly intense reflections | 0.3044 |
| Weighted residual factors for all reflections included in the refinement | 0.3475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4036492.cif |
| 254431 | 2020-07-21 | cif/4 Fixing Z values and formulae |
4036492.cif |
| 234766 | 2019-11-23 | cif/ Adding structures of 4036491, 4036492 via cif-deposit CGI script. |
4036492.cif |
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Users of the data should acknowledge the original authors of the
structural data.