Information card for entry 4038076

Structure parameters

• Formula: C17 H23 N O3
• Calculated formula: C17 H23 N O3
• SMILES: CC(=O)[C@H]1CCCN2CCc3cc(c(cc3[C@H]12)OC)OC.CC(=O)[C@@H]1CCCN2CCc3cc(c(cc3[C@@H]12)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: 5.4537 ± 0.0001 Å
• b: 10.2807 ± 0.0003 Å
• c: 14.458 ± 0.0004 Å
• α: 71.75 ± 0.001°
• β: 81.119 ± 0.001°
• γ: 85.2 ± 0.001°
• Cell volume: 760.08 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No