Information card for entry 4028156

Structure parameters

• Formula: C28 H25 N O3
• Calculated formula: C28 H25 N O3
• SMILES: N1(CC=C[C@@]23C[C@@]2(c2cc(OC)c(OC)cc2[C@@H]13)c1ccccc1)C(=O)c1ccccc1.N1(CC=C[C@]23C[C@]2(c2cc(OC)c(OC)cc2[C@H]13)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Divergent Reaction Pathways of Homologous and Isosteric Propargyl Amides in Sequential Ru/Pd-Catalyzed Annulations for the Synthesis of Heterocycles
• Authors of publication: Sandeep N. Raikar; Helena C. Malinakova
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3832 - 3846
• a: 12.5171 ± 0.0003 Å
• b: 9.7324 ± 0.0002 Å
• c: 17.7685 ± 0.0004 Å
• α: 90°
• β: 101.031 ± 0.001°
• γ: 90°
• Cell volume: 2124.59 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No