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Information card for entry 4030078
Preview
Coordinates | 4030078.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H31 I N2 |
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Calculated formula | C35 H31 I N2 |
SMILES | c1ccc2c([C@H]3[C@@H](c4c2ccc[n+]4C)C2(c4ccccc4)[C@H]4CC[C@@H]2[C@@H]2CC[C@H]4C32c2ccccc2)n1.[I-].c1ccc2c([C@@H]3[C@H](c4c2ccc[n+]4C)C2(c4ccccc4)[C@@H]4CC[C@H]2[C@H]2CC[C@@H]4C32c2ccccc2)n1.[I-] |
Title of publication | Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System. |
Authors of publication | Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 21 |
Pages of publication | 9970 |
a | 7.5251 ± 0.0001 Å |
b | 12.265 ± 0.0002 Å |
c | 14.723 ± 0.0003 Å |
α | 81.826 ± 0.001° |
β | 83.455 ± 0.001° |
γ | 83.827 ± 0.001° |
Cell volume | 1330.52 ± 0.04 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0375 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0804 |
Weighted residual factors for all reflections included in the refinement | 0.0884 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.