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Information card for entry 7120070
Preview
Coordinates | 7120070.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H12 O2 S |
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Calculated formula | C12 H12 O2 S |
SMILES | [C@@]12([C@@H](CCS2=O)C1)C(=O)c1ccccc1.[C@]12([C@H](CCS2=O)C1)C(=O)c1ccccc1 |
Title of publication | Alkynyl sulfoxides as α-sulfinyl carbene equivalents: Gold-catalysed oxidative cyclopropanation |
Authors of publication | Barrett, Matthew J.; Khan, Ghulam Fatima; Davies, Paul; Grainger, Richard S. |
Journal of publication | Chem. Commun. |
Year of publication | 2017 |
a | 6.2782 ± 0.0003 Å |
b | 7.1917 ± 0.0003 Å |
c | 12.492 ± 0.0006 Å |
α | 86.275 ± 0.004° |
β | 75.966 ± 0.004° |
γ | 66.086 ± 0.004° |
Cell volume | 499.86 ± 0.04 Å3 |
Cell temperature | 100.01 ± 0.11 K |
Ambient diffraction temperature | 100.01 ± 0.11 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 | 0.04 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.0967 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7120070.html
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