Information card for entry 4516859

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C1N2[C@](c3c1cccc3)(c1cc(O)c(O)cc1CC2)C
• Title of publication: Phenolic Activation in Chiral Brønsted Acid-Catalyzed Intramolecular α-Amidoalkylation Reactions for the Synthesis of Fused Isoquinolines.
• Authors of publication: Aranzamendi, Eider; Sotomayor, Nuria; Lete, Esther
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 2706 - 2718
• a: 7.3415 ± 0.0001 Å
• b: 10.2832 ± 0.0001 Å
• c: 17.6002 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1328.71 ± 0.03 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: 0.026
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No