Information card for entry 7115875

Structure parameters

• Formula: C29 H26 N2 O6 S
• Calculated formula: C29 H26 N2 O6 S
• SMILES: S(=O)(=O)(N1C(=C(CC21C(=O)N(C(=O)C2)c1ccccc1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• Title of publication: Phosphine-catalyzed [4+1] annulation of 1,3-(aza)dienes with maleimides: highly efficient construction of azaspiro[4.4]nonenes
• Authors of publication: Mei Yang; Tianyi Wang; Shixuan Cao; Zhengjie He
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13506
• a: 18.614 ± 0.004 Å
• b: 8.355 ± 0.0017 Å
• c: 18.861 ± 0.004 Å
• α: 90°
• β: 116.82 ± 0.03°
• γ: 90°
• Cell volume: 2617.7 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No