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Information card for entry 7119004
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Coordinates | 7119004.cif |
---|
Formula | C25 H28 Br N3 O3 |
---|---|
Calculated formula | C25 H28 Br N3 O3 |
SMILES | Brc1ccc(N/N=C\2C=C(C)C(=O)[C@@]3(C2=CC=C2CC[C@@H](C[C@H]32)CCC)C)c(N(=O)=O)c1 |
Title of publication | Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition |
Authors of publication | Jakob Blom; Tore Kiilerich Johansen; Frank Jensen; Karl Anker Jorgensen |
Journal of publication | Chem.Commun. |
Year of publication | 2016 |
Journal volume | 52 |
Pages of publication | 7153 |
a | 10.064 ± 0.003 Å |
b | 8.502 ± 0.002 Å |
c | 13.718 ± 0.004 Å |
α | 90° |
β | 100.284 ± 0.007° |
γ | 90° |
Cell volume | 1154.9 ± 0.6 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0463 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.0958 |
Weighted residual factors for all reflections included in the refinement | 0.1016 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7119004.html
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Users of the data should acknowledge the original authors of the
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