Information card for entry 1561045

Structure parameters

• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: O=C(ON1CCc2c3ccccc3[nH]c2C1(C)c1ncccc1)Cc1ccccc1
• 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: 7.7539 ± 0.0003 Å
• b: 10.3038 ± 0.0005 Å
• c: 13.462 ± 0.0006 Å
• α: 107.202 ± 0.002°
• β: 98.294 ± 0.002°
• γ: 96.619 ± 0.002°
• Cell volume: 1002.39 ± 0.08 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: 0.0618
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No