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Information card for entry 4028157
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Coordinates | 4028157.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H20 N2 O |
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Calculated formula | C25 H20 N2 O |
SMILES | O=C(N1CCCc2c(cc3ncccc3c12)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 | 8.106 ± 0.0002 Å |
b | 5.947 ± 0.0002 Å |
c | 19.389 ± 0.0005 Å |
α | 90° |
β | 101.38 ± 0.001° |
γ | 90° |
Cell volume | 916.3 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0275 |
Residual factor for significantly intense reflections | 0.0272 |
Weighted residual factors for significantly intense reflections | 0.0725 |
Weighted residual factors for all reflections included in the refinement | 0.0728 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4028157.html
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