Information card for entry 4038072

Structure parameters

• Formula: C13 H18 N2 O
• Calculated formula: C13 H18 N2 O
• SMILES: [C@H]1([C@H]2c3cccn3CCN2CCC1)C(=O)C.[C@@H]1([C@@H]2c3cccn3CCN2CCC1)C(=O)C
• 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: 9.6553 ± 0.0002 Å
• b: 11.4 ± 0.0003 Å
• c: 11.05 ± 0.0003 Å
• α: 90°
• β: 109.035 ± 0.001°
• γ: 90°
• Cell volume: 1149.77 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No