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Information card for entry 4027566
Preview
Coordinates | 4027566.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H20 O4 |
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Calculated formula | C14 H20 O4 |
SMILES | O(C(=O)C#C[C@@H](O)[C@]12O[C@@]2(CCCC1(C)C)C)C |
Title of publication | Mechanistic and Sterochemical Insights on the Pt-Catalyzed Rearrangement of Oxiranylpropargylic Esters to Cyclopentenones |
Authors of publication | Adán B. González-Pérez; Belén Vaz; Olalla Nieto Faza; Ángel R. de Lera |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8733 - 8743 |
a | 6.579 ± 0.002 Å |
b | 8.691 ± 0.003 Å |
c | 12.535 ± 0.005 Å |
α | 90° |
β | 97.438 ± 0.007° |
γ | 90° |
Cell volume | 710.7 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.105 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/4027566.html
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Users of the data should acknowledge the original authors of the
structural data.