Information card for entry 7109765

Structure parameters

• Formula: C26 H31 N O3
• Calculated formula: C26 H31 N O3
• SMILES: O=C1N(c2c(C(C)(C)C)ccc(c2)C(C)(C)C)C(=O)[C@]2(O[C@@]1(C2)c1ccccc1)C.O=C1N(c2c(C(C)(C)C)ccc(c2)C(C)(C)C)C(=O)[C@@]2(O[C@]1(C2)c1ccccc1)C
• 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: 9.7846 ± 0.0004 Å
• b: 12.0025 ± 0.0006 Å
• c: 20.5396 ± 0.0009 Å
• α: 89.213 ± 0.002°
• β: 76.836 ± 0.002°
• γ: 78.502 ± 0.002°
• Cell volume: 2300.37 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No