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Information card for entry 4036905
Preview
Coordinates | 4036905.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H24 Br N O |
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Calculated formula | C21 H24 Br N O |
SMILES | CC(Br)(C)C(=O)N(Cc1ccccc1)C(=C(C)C)c1ccccc1 |
Title of publication | Axially Chiral Enamides: Substituent Effects, Rotation Barriers, and Implications for their Cyclization Reactions. |
Authors of publication | Clark, Andrew J.; Curran, Dennis P.; Fox, David J.; Ghelfi, Franco; Guy, Collette S.; Hay, Benjamin; James, Natalie; Phillips, Jessica M.; Roncaglia, Fabrizio; Sellars, Philip B.; Wilson, Paul; Zhang, Hanmo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 13 |
Pages of publication | 5547 - 5565 |
a | 7.9989 ± 0.0002 Å |
b | 9.6732 ± 0.0002 Å |
c | 13.3484 ± 0.0003 Å |
α | 90.048 ± 0.002° |
β | 96.165 ± 0.002° |
γ | 112.241 ± 0.003° |
Cell volume | 949.49 ± 0.04 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0947 |
Weighted residual factors for all reflections included in the refinement | 0.0952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036905.html
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