Information card for entry 1512584

Structure parameters

• Formula: C29 H23 N O2 S
• Calculated formula: C29 H23 N O2 S
• SMILES: S(=O)(=NC(=O)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)C
• Title of publication: Exploring the reactivity of N-alkynylated sulfoximines: [2 + 2]-cycloadditions.
• Authors of publication: Pirwerdjan, Ramona; Priebbenow, Daniel L.; Becker, Peter; Lamers, Philip; Bolm, Carsten
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5397 - 5399
• a: 5.5644 ± 0.0006 Å
• b: 11.1162 ± 0.0012 Å
• c: 18.838 ± 0.002 Å
• α: 78.685 ± 0.002°
• β: 82.839 ± 0.002°
• γ: 81.501 ± 0.002°
• Cell volume: 1124.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No