Information card for entry 1516761

Structure parameters

• Formula: C18 H18 O4 S2
• Calculated formula: C18 H18 O4 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)[C@@H]1C(=C)[C@H]1S(=O)(=O)c1ccc(cc1)C.S(=O)(=O)(c1ccc(C)cc1)[C@H]1C(=C)[C@@H]1S(=O)(=O)c1ccc(cc1)C
• Title of publication: Theory-guided discovery of unique chemical transformations of cyclopropenes.
• Authors of publication: Weatherhead-Kloster, Robin A; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 171 - 174
• a: 10.1655 ± 0.0018 Å
• b: 11.398 ± 0.002 Å
• c: 15.36 ± 0.003 Å
• α: 90°
• β: 102.624 ± 0.003°
• γ: 90°
• Cell volume: 1736.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No