Information card for entry 4107961

Structure parameters

• Formula: C26 H21 N3 O2 S
• Calculated formula: C26 H21 N3 O2 S
• SMILES: S(=O)(=O)(N1[C@H](C([C@H](c2c1cccc2)C=C)(C#N)C#N)c1ccccc1)c1ccc(cc1)C
• Title of publication: Asymmetric Cycloadditions of Palladium-Polarized Aza-o-xylylenes
• Authors of publication: Chao Wang; Jon A. Tunge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8118 - 8119
• a: 10.2147 ± 0.0009 Å
• b: 13.9642 ± 0.0012 Å
• c: 15.8484 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2260.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No