Information card for entry 4038074

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: C1CC(=O)CC2c3cc(c(cc3CCN12)OC)OC
• Title of publication: Sequential One-Pot Vilsmeier-Haack and Organocatalyzed Mannich Cyclizations to Functionalized Benzoindolizidines and Benzoquinolizidines.
• Authors of publication: Outin, Johanne; Quellier, Pauline; Bélanger, Guillaume
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4712 - 4729
• a: 12.9004 ± 0.0002 Å
• b: 7.7842 ± 0.0001 Å
• c: 13.685 ± 0.0003 Å
• α: 90°
• β: 104.82 ± 0.001°
• γ: 90°
• Cell volume: 1328.52 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No