Information card for entry 1544957

Structure parameters

• Formula: C24 H24 N2 O2 S
• Calculated formula: C24 H24 N2 O2 S
• SMILES: [C@H]1(CN([C@H]2c3ccccc3CCN12)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Stereospecific Copper-Catalyzed Domino Ring Opening and sp(3) C-H Functionalization of Activated Aziridines with N-Alkylanilines.
• Authors of publication: Sengoden, Mani; Bhowmick, Abhisikta; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 11.1304 ± 0.0005 Å
• b: 11.9608 ± 0.0007 Å
• c: 15.9285 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2120.54 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No