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Information card for entry 4027208
Preview
Coordinates | 4027208.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H27 I O2 |
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Calculated formula | C21 H27 I O2 |
SMILES | Ic1ccc(C(=O)[C@]2(C(=C([C@@](C2=O)(CC)C)CC)CC)CC)cc1.Ic1ccc(C(=O)[C@@]2(C(=C([C@](C2=O)(CC)C)CC)CC)CC)cc1 |
Title of publication | Carbonylation of 1-Lithiobutadiene with Carbon Monoxide Followed by Intramolecular Acyllithiation of C=C Double Bond and Intermolecular Acylation with Acid Chloride: Scope, Applications, and Mechanistic Aspects |
Authors of publication | Heng Li; Lantao Liu; Fei Zhao; Congyang Wang; Chao Wang; Qiuling Song; Wen-Xiong Zhang; Zhenfeng Xi |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 4793 - 4800 |
a | 12.119 ± 0.002 Å |
b | 12.595 ± 0.003 Å |
c | 17.064 ± 0.005 Å |
α | 90° |
β | 131.633 ± 0.018° |
γ | 90° |
Cell volume | 1946.7 ± 1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0618 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.0954 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027208.html
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