Information card for entry 1506131

Structure parameters

• Formula: C24 H31 N O3
• Calculated formula: C24 H31 N O3
• SMILES: [C@@H]1(O)[C@@H](c2ccccc2)[C@H](C(C)(C)C)c2ccccc2N1C(=O)OC(C)(C)C.[C@H]1(O)[C@H](c2ccccc2)[C@@H](C(C)(C)C)c2ccccc2N1C(=O)OC(C)(C)C
• Title of publication: Regioselective carbolithiation of o-amino-(E)-stilbenes: cascade route to the quinoline scaffold.
• Authors of publication: Hogan, Anne-Marie L; O'Shea, Donal F
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3769 - 3772
• a: 21.57 ± 0.005 Å
• b: 8.3502 ± 0.0019 Å
• c: 23.271 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4191.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No