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Information card for entry 4517519
Preview
Coordinates | 4517519.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H18 N2 O |
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Calculated formula | C21 H18 N2 O |
SMILES | O=c1n2c(ccc1)C(=C(C2(C)C)c1ncccc1)c1ccccc1 |
Title of publication | Domino C‒H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts |
Authors of publication | Zhu, Cuiju; Kuniyil, Rositha; Jei, Becky B.; Ackermann, Lutz |
Journal of publication | ACS Catalysis |
Year of publication | 2020 |
Journal volume | 10 |
Journal issue | 7 |
Pages of publication | 4444 - 4450 |
a | 10.2077 ± 0.0004 Å |
b | 19.7705 ± 0.0007 Å |
c | 8.1575 ± 0.0003 Å |
α | 90° |
β | 97.395 ± 0.001° |
γ | 90° |
Cell volume | 1632.58 ± 0.11 Å3 |
Cell temperature | 99.93 K |
Ambient diffraction temperature | 99.93 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 | 0.038 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0939 |
Weighted residual factors for all reflections included in the refinement | 0.0953 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
257006 (current) | 2020-10-04 | cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif. |
4517519.cif |
250043 | 2020-04-04 | cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif. |
4517519.cif |
249735 | 2020-03-27 | cif/ Adding structures of 4517519 via cif-deposit CGI script. |
4517519.cif |
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Users of the data should acknowledge the original authors of the
structural data.