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Information card for entry 1566409
Preview
Coordinates | 1566409.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H18 Br N O |
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Calculated formula | C17 H18 Br N O |
SMILES | Brc1cc2c(cc1)CC[C@@H]1[C@H]([C@H](CC[C@H]21)C(=O)C)C#N.Brc1cc2c(cc1)CC[C@H]1[C@@H]([C@@H](CC[C@@H]21)C(=O)C)C#N |
Title of publication | Me2(CH2=CH)SiCN: a bifunctional ethylene equivalent for Diels-Alder reaction based controllable tandem synthesis |
Authors of publication | Wu, Wen-Biao; Mu, Bo-Shuai; Yu, Jin-Sheng; Zhou, Jian |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 19.7377 ± 0.0002 Å |
b | 9.5738 ± 0.0001 Å |
c | 7.613 ± 0.0001 Å |
α | 90° |
β | 99.09 ± 0.001° |
γ | 90° |
Cell volume | 1420.52 ± 0.03 Å3 |
Cell temperature | 169.99 ± 0.1 K |
Ambient diffraction temperature | 169.99 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.029 |
Residual factor for significantly intense reflections | 0.0283 |
Weighted residual factors for significantly intense reflections | 0.0734 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation probe | x-ray |
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/1566409.html
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