Information card for entry 1561048

Structure parameters

• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: ON1[C@@H](C#N)Cc2c3ccccc3[nH]c2[C@]1(C)c1ccccc1.ON1[C@H](C#N)Cc2c3ccccc3[nH]c2[C@@]1(C)c1ccccc1
• 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: 8.5899 ± 0.0004 Å
• b: 18.3551 ± 0.0008 Å
• c: 10.2741 ± 0.0005 Å
• α: 90°
• β: 102.416 ± 0.002°
• γ: 90°
• Cell volume: 1582.02 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No