Information card for entry 1516762

Structure parameters

• Formula: C11 H11 Br O2 S
• Calculated formula: C11 H11 Br O2 S
• SMILES: Br/C=C1/C(S(=O)(=O)c2ccc(C)cc2)C1
• 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: 4.9466 ± 0.0007 Å
• b: 9.9378 ± 0.0015 Å
• c: 12.6847 ± 0.0019 Å
• α: 105.346 ± 0.003°
• β: 96.246 ± 0.003°
• γ: 102.488 ± 0.003°
• Cell volume: 577.9 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No