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Information card for entry 7116978
Preview
Coordinates | 7116978.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | ethyl 12-formyl-2-(trifluoromethyl)-5,6-dihydropyrazolo (5',1':3,4) pyrazino [1,2-a] indole-1-carboxylate |
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Formula | C18 H14 F3 N3 O3 |
Calculated formula | C18 H14 F3 N3 O3 |
SMILES | c12c3c(c(C(F)(F)F)nn3CCn2c2c(c1C=O)cccc2)C(=O)OCC |
Title of publication | Ligand-promoted intramolecular dehydrogenative cross-coupling using a Cu catalyst: direct access to polycyclic heteroarenes |
Authors of publication | Devalina Ray; T. Manikandan; Arup Roy; Krishna N. Tripathi; Ravi P. Singh |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 7065 |
a | 11.296 ± 0.012 Å |
b | 13.615 ± 0.014 Å |
c | 11.516 ± 0.012 Å |
α | 90° |
β | 105.89 ± 0.02° |
γ | 90° |
Cell volume | 1703 ± 3 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1032 |
Residual factor for significantly intense reflections | 0.076 |
Weighted residual factors for significantly intense reflections | 0.1505 |
Weighted residual factors for all reflections included in the refinement | 0.1624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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