Information card for entry 1516763

Structure parameters

• Formula: C12 H11 N O2 S
• Calculated formula: C12 H11 N O2 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H](C#N)C1=C)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@H](C#N)C1=C)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: 11.05 ± 0.004 Å
• b: 6.388 ± 0.002 Å
• c: 16.42 ± 0.006 Å
• α: 90°
• β: 93.997 ± 0.008°
• γ: 90°
• Cell volume: 1156.2 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No