Information card for entry 1516758

Structure parameters

• Formula: C35 H34 O3 S
• Calculated formula: C35 H34 O3 S
• SMILES: S(=O)(=O)([C@H]1[C@@H]2[C@@]3(O[C@@](c4ccccc4)(c4c3cccc4)[C@]12CCCCC)c1ccccc1)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: 10.4287 ± 0.0019 Å
• b: 9.2211 ± 0.0017 Å
• c: 15.589 ± 0.003 Å
• α: 90°
• β: 95.126 ± 0.004°
• γ: 90°
• Cell volume: 1493.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No