Information card for entry 7109761

Structure parameters

• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: O=C(c1ccccc1)C(=O)N(c1c(C(C)(C)C)cccc1)C(=O)C(=C)CC
• Title of publication: Intramolecular Paterno-Buchi reaction of atropisomeric alpha-oxoamides in solution and in the solid-state
• Authors of publication: Ramya Raghunathan; Elango Kumarasamy; Akila Iyer; Angel Ugrinov; J. Sivaguru
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8713
• a: 7.6186 ± 0.0002 Å
• b: 10.6097 ± 0.0002 Å
• c: 24.3166 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.54 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No