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Information card for entry 4025632
Preview
Coordinates | 4025632.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H14 O4 S |
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Calculated formula | C12 H14 O4 S |
SMILES | c1(ccccc1)S([C@@]1(C)C(=O)O[C@@H](C)[C@H]1O)=O |
Title of publication | Stereoisomerization of β-Hydroxy-α-sulfenyl-γ-butyrolactones Controlled by Two Concomitant 1,4-Type Nonbonded Sulfur-Oxygen Interactions As Analyzed by X-ray Crystallography |
Authors of publication | Florenci V. González; Amit Jain; Santiago Rodríguez; José A. Sáez; Cristian Vicent; Gabriel Peris |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 5888 - 5894 |
a | 9.733 ± 0.0019 Å |
b | 5.6544 ± 0.0011 Å |
c | 11.165 ± 0.002 Å |
α | 90° |
β | 93.49 ± 0.03° |
γ | 90° |
Cell volume | 613.3 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1279 |
Residual factor for significantly intense reflections | 0.0736 |
Weighted residual factors for significantly intense reflections | 0.1683 |
Weighted residual factors for all reflections included in the refinement | 0.203 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/4025632.html
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