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Information card for entry 4026419
Preview
Coordinates | 4026419.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H21 N O |
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Calculated formula | C25 H21 N O |
SMILES | C1(=O)C(=C([C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccccc1)c1ccc2c(cccc2)n1.C1(=O)C(=C([C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)c1ccccc1)c1ccc2c(cccc2)n1 |
Title of publication | Regiochemistry in Cobalt-Mediated Intermolecular Pauson-Khand Reactions of Unsymmetrical Internal Heteroaromatic Alkynes with Norbornene |
Authors of publication | Benjamin E. Moulton; Adrian C. Whitwood; Anne K. Duhme-Klair; Jason M. Lynam; Ian J. S. Fairlamb |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 5320 - 5334 |
a | 9.503 ± 0.002 Å |
b | 20.788 ± 0.004 Å |
c | 9.877 ± 0.002 Å |
α | 90° |
β | 116.184 ± 0.004° |
γ | 90° |
Cell volume | 1751 ± 0.6 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0713 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for significantly intense reflections | 0.1699 |
Weighted residual factors for all reflections included in the refinement | 0.1798 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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