Information card for entry 1503921

Structure parameters

• Formula: C21 H22 N O1.5 S
• Calculated formula: C21 H22 N O1.5 S
• SMILES: S(=O)(c1c(cccc1)c1nc(ccc1CC)C)c1ccc(cc1)C
• Title of publication: Conformational preferences of a polar biaryl: a phase- and enantiomeric purity-dependent molecular hinge.
• Authors of publication: Clayden, Jonathan; Fletcher, Stephen P.; Rowbottom, S. J. M.; Helliwell, Madeleine
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2313 - 2316
• a: 9.7337 ± 0.0007 Å
• b: 9.7337 ± 0.0007 Å
• c: 32.624 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2676.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No