Information card for entry 1544953

Structure parameters

• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O([C@@H](c1ccc(C#N)cc1)C)C(=O)N1C(OCC1(C)C)(C)C
• Title of publication: Enantioselective α-Arylation of O-Carbamates via Sparteine-Mediated Lithiation and Negishi Cross-Coupling.
• Authors of publication: Royal, Titouan; Baumgartner, Yann; Baudoin, Olivier
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 166 - 169
• a: 8.3665 ± 0.0008 Å
• b: 10.0146 ± 0.001 Å
• c: 10.4237 ± 0.001 Å
• α: 90°
• β: 108.862 ± 0.004°
• γ: 90°
• Cell volume: 826.47 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0262
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8942
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No