Information card for entry 4038073

Structure parameters

• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: C1CC[C@@H]([C@@H]2c3cc(c(cc3CCN12)OC)OC)C=O.C1CC[C@H]([C@H]2c3cc(c(cc3CCN12)OC)OC)C=O
• 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: 30.3546 ± 0.0018 Å
• b: 5.078 ± 0.0003 Å
• c: 20.1975 ± 0.0012 Å
• α: 90°
• β: 113.604 ± 0.001°
• γ: 90°
• Cell volume: 2852.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No