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Information card for entry 4026400
Preview
Coordinates | 4026400.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H23 Cl O4 |
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Calculated formula | C16 H23 Cl O4 |
SMILES | Cl[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H](O)CCc1ccccc1.Cl[C@@H](C(=O)OC(C)(C)C)[C@H](O)[C@@H](O)CCc1ccccc1 |
Title of publication | Highly Stereocontrolled and Regiocontrolled Syntheses of 2,3,4-Trisubstituted Alkanoates and Lactones |
Authors of publication | Christopher P. Hencken; Douglas T. Genna; Maxime A. Siegler; Gary H. Posner |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 5149 - 5155 |
a | 15.9869 ± 0.0004 Å |
b | 5.47925 ± 0.00014 Å |
c | 19.1891 ± 0.0005 Å |
α | 90° |
β | 103.603 ± 0.003° |
γ | 90° |
Cell volume | 1633.74 ± 0.08 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 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 | 0.0406 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.0762 |
Weighted residual factors for all reflections included in the refinement | 0.0799 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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