Information card for entry 7116087

Structure parameters

• Formula: C32 H28 N2 O2
• Calculated formula: C32 H28 N2 O2
• SMILES: O1[C@]([C@H]2N(CCc3ccccc23)c2ccc(cc2)C)(Cc2ccccc2)C(=O)N=C1c1ccccc1.O1[C@@]([C@@H]2N(CCc3ccccc23)c2ccc(cc2)C)(Cc2ccccc2)C(=O)N=C1c1ccccc1
• Title of publication: Oxidative cross-dehydrogenative coupling between N-aryl tetrahydroisoquinolins and 5H-oxazol-4-ones through two methodologies: copper catalysis or a metal-free strategy
• Authors of publication: Xihong Liu; Jinlong Zhang; Shixiong Ma; Yunxia Ma; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15714
• a: 6.5198 ± 0.0003 Å
• b: 16.3244 ± 0.0007 Å
• c: 24.2413 ± 0.0009 Å
• α: 90°
• β: 94.884 ± 0.004°
• γ: 90°
• Cell volume: 2570.68 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No