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Information card for entry 4026420
Preview
Coordinates | 4026420.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H19 N O |
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Calculated formula | C21 H19 N O |
SMILES | c1(ccccc1)C1=C(c2cccnc2)[C@H]2[C@@H]3CC[C@H]([C@H]2C1=O)C3.c1(ccccc1)C1=C(c2cccnc2)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C1=O)C3 |
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 | 8.2352 ± 0.001 Å |
b | 10.6341 ± 0.0013 Å |
c | 17.786 ± 0.002 Å |
α | 90° |
β | 94.111 ± 0.002° |
γ | 90° |
Cell volume | 1553.6 ± 0.3 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0676 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.0953 |
Weighted residual factors for all reflections included in the refinement | 0.1066 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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