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Information card for entry 4118979
Preview
Coordinates | 4118979.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H17 Cl N2 O |
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Calculated formula | C19 H17 Cl N2 O |
SMILES | Clc1ccc(cc1)/C=C/[C@H]1[C@@H]2C(=O)C[C@@](CC2)(C1(C#N)C#N)C |
Title of publication | Stereodivergence in Amine-Catalyzed Regioselective [4 + 2] Cycloadditions of β-Substituted Cyclic Enones and Polyconjugated Malononitriles |
Authors of publication | Xin Feng; Zhi Zhou; Rong Zhou; Qing-Qing Zhou; Lin Dong; Ying-Chun Chen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 19942 - 19947 |
a | 11.23 ± 0.002 Å |
b | 7.1864 ± 0.0014 Å |
c | 20.729 ± 0.004 Å |
α | 90° |
β | 98.453 ± 0.003° |
γ | 90° |
Cell volume | 1654.7 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 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 | 0.0499 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.0697 |
Weighted residual factors for all reflections included in the refinement | 0.0734 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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