Information card for entry 4023098

Structure parameters

• Formula: C22 H27 N O3
• Calculated formula: C22 H27 N O3
• SMILES: c12ccccc1N(C(=O)OC(C)(C)C)[C@@H](O)[C@@H](c1ccccc1)[C@@H]2CC.c12ccccc1N(C(=O)OC(C)(C)C)[C@H](O)[C@H](c1ccccc1)[C@H]2CC
• Title of publication: Carbolithiation of o-Amino-(E)-Stilbenes: Diastereoselective Electrophile Substitution with Applications to Quinoline Synthesis
• Authors of publication: Anne-Marie L. Hogan; Donal F. O'Shea
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9557 - 9571
• a: 10.8918 ± 0.0009 Å
• b: 15.3765 ± 0.0013 Å
• c: 22.5143 ± 0.0018 Å
• α: 90°
• β: 94.425 ± 0.002°
• γ: 90°
• Cell volume: 3759.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No