Information card for entry 7112372

Structure parameters

• Formula: C32 H33 N O6 S
• Calculated formula: C32 H33 N O6 S
• SMILES: S(=O)(=O)(NC(=C/1C=C[C@@]([C@@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(NC(=C/1C=C[C@]([C@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C
• Title of publication: Phosphine-catalyzed [3+2] annulation of α-substituted allenoates with ester-activated α,β-unsaturated imines: a novel variation of the Lu [3+2] cycloaddition reaction
• Authors of publication: Tian, Junjun; He, Zhengjie
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 2058 - 2060
• a: 8.2167 ± 0.0016 Å
• b: 8.929 ± 0.0018 Å
• c: 21.221 ± 0.004 Å
• α: 97.25 ± 0.03°
• β: 94.2 ± 0.03°
• γ: 107.69 ± 0.03°
• Cell volume: 1461.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108907
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No