Information card for entry 4026324

Structure parameters

• Formula: C23 H24 Cl N O3
• Calculated formula: C23 H24 Cl N O3
• SMILES: Clc1ccc(cc1)[C@H](O)[C@@H]1CC(=C[C@H]1c1ccccc1)C(=O)N1CCOCC1.Clc1ccc(cc1)[C@@H](O)[C@H]1CC(=C[C@@H]1c1ccccc1)C(=O)N1CCOCC1
• Title of publication: Highly Regio- and Diastereoselective Anionic [3 + 2] Cycloaddition under Phase Transfer Catalytic Conditions
• Authors of publication: Vincent Gembus; Svetlana Postikova; Vincent Levacher; Jean-François Brière
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4194 - 4199
• a: 13.2634 ± 0.0008 Å
• b: 9.4146 ± 0.0006 Å
• c: 16.7765 ± 0.001 Å
• α: 90°
• β: 108.687 ± 0.001°
• γ: 90°
• Cell volume: 1984.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No