Information card for entry 1561049

Structure parameters

• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: ON1[C@@H](Cc2c3c([nH]c2[C@@]1(C)c1ccccc1)cccc3)C.ON1[C@H](Cc2c3c([nH]c2[C@]1(C)c1ccccc1)cccc3)C
• Title of publication: Synthesis of Aza-Quaternary Centers via Pictet–Spengler Reactions of Ketonitrones
• Authors of publication: Lynch-Colameta, Tessa; Greta, Sarah; Snyder, Scott A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.5841 ± 0.0006 Å
• b: 10.1481 ± 0.0007 Å
• c: 10.2458 ± 0.0008 Å
• α: 112.745 ± 0.002°
• β: 103.325 ± 0.002°
• γ: 99.118 ± 0.002°
• Cell volume: 769.88 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No