Information card for entry 4033266

Structure parameters

• Formula: C22 H25 N O3
• Calculated formula: C22 H25 N O3
• SMILES: c1(ccccc1)C(c1ccccc1)([C@@H]1CCCN1/C=C/C(=O)OCC)O
• Title of publication: Enantioselective Synthesis of β-Allenoates via Phosphine Catalysed and ZnI2 Promoted Preparation of Oxozolidines and Propargylamines using Chiral Amines, 1-Alkynes and Propiolates.
• Authors of publication: Periasamy, Mariappan; Mohan, Lakavathu; Satyanarayana, Iddum; Reddy, Polimera Obula
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 11.1961 ± 0.0006 Å
• b: 6.5619 ± 0.0003 Å
• c: 12.9957 ± 0.0008 Å
• α: 90°
• β: 100.474 ± 0.002°
• γ: 90°
• Cell volume: 938.86 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No