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Information card for entry 4036492
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Coordinates | 4036492.cif |
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Original paper (by DOI) | HTML |
Common name | 5-Methyl-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine |
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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 |
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