Information card for entry 1516759

Structure parameters

• Formula: C14 H18 O2 S
• Calculated formula: C14 H18 O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C1C=C1C(C)(C)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: 6.248 ± 0.002 Å
• b: 16.63 ± 0.005 Å
• c: 13.443 ± 0.004 Å
• α: 90°
• β: 103.304 ± 0.006°
• γ: 90°
• Cell volume: 1359.3 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No