Information card for entry 7109764

Structure parameters

• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: O1[C@]2(c3ccccc3)C(=O)N(c3c(C(C)(C)C)cccc3)C(=O)[C@@]1(CC)C2
• 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: 8.4687 ± 0.0003 Å
• b: 8.4682 ± 0.0003 Å
• c: 14.3425 ± 0.0005 Å
• α: 90°
• β: 103.349 ± 0.002°
• γ: 90°
• Cell volume: 1000.78 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No