Information card for entry 1561047

Structure parameters

• Formula: C44.5 H45 Cl N4 O6
• Calculated formula: C44.5 H45 Cl N4 O6
• 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: 12.3351 ± 0.0007 Å
• b: 13.1435 ± 0.0007 Å
• c: 13.7758 ± 0.0007 Å
• α: 93.491 ± 0.002°
• β: 101.268 ± 0.002°
• γ: 116.875 ± 0.002°
• Cell volume: 1925.16 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No