Information card for entry 1567525

Structure parameters

• Formula: C29 H45 N O8 S
• Calculated formula: C29 H45 N O8 S
• Title of publication: Enantioselective Synthesis of (-)-Tetrabenazine Via Continuous Crystallization-Induced Diastereomer Transformation
• Authors of publication: Kukor, Andrew J.; Depner, Noah; Cai, Isabelle; Tucker, John; Culhane, Jeffrey C.; Hein, Jason E.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.8124 ± 0.0007 Å
• b: 10.5313 ± 0.0007 Å
• c: 27.852 ± 0.002 Å
• α: 90°
• β: 90.936 ± 0.002°
• γ: 90°
• Cell volume: 2877.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No