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Information card for entry 4028155
Preview
Coordinates | 4028155.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H19 N O |
---|---|
Calculated formula | C25 H19 N O |
SMILES | O=C(N1CCc2c(cc3ccccc3c12)c1ccccc1)c1ccccc1 |
Title of publication | Divergent Reaction Pathways of Homologous and Isosteric Propargyl Amides in Sequential Ru/Pd-Catalyzed Annulations for the Synthesis of Heterocycles |
Authors of publication | Sandeep N. Raikar; Helena C. Malinakova |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3832 - 3846 |
a | 23.8895 ± 0.0015 Å |
b | 9.8805 ± 0.0006 Å |
c | 30.8596 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7284.1 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0366 |
Residual factor for significantly intense reflections | 0.0307 |
Weighted residual factors for significantly intense reflections | 0.0771 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4028155.html
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structural data.