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Information card for entry 4025623
Preview
Coordinates | 4025623.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H12 O3 S |
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Calculated formula | C16 H14 O3 S |
SMILES | S([C@@H]1[C@H](O)[C@@H](OC1=O)c1ccccc1)c1ccccc1.S([C@H]1[C@@H](O)[C@H](OC1=O)c1ccccc1)c1ccccc1 |
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 | 8.565 ± 0.002 Å |
b | 11.287 ± 0.003 Å |
c | 15.105 ± 0.004 Å |
α | 105.579 ± 0.006° |
β | 96.849 ± 0.006° |
γ | 91.493 ± 0.006° |
Cell volume | 1394 ± 0.6 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1181 |
Residual factor for significantly intense reflections | 0.0555 |
Weighted residual factors for significantly intense reflections | 0.115 |
Weighted residual factors for all reflections included in the refinement | 0.1286 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025623.html
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