Information card for entry 1516757

Structure parameters

• Formula: C15 H20 O2 S
• Calculated formula: C15 H20 O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C1C(=C1)CCCCC
• 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: 6.4053 ± 0.0016 Å
• b: 15.414 ± 0.004 Å
• c: 14.888 ± 0.004 Å
• α: 90°
• β: 101.497 ± 0.005°
• γ: 90°
• Cell volume: 1440.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No