Information card for entry 4036730

Structure parameters

• Formula: C25 H29 N O2
• Calculated formula: C25 H29 N O2
• SMILES: O[C@@H](CO)[C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)Cc1ccccc1
• Title of publication: Asymmetric Syntheses of (+)-Preussin B, the C(2)-Epimer of (-)-Preussin B, and 3-Deoxy-(+)-preussin B.
• Authors of publication: Buchman, Marek; Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Houlsby, Ian T. T.; Roberts, Paul M.; Rowe, Sam M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 4907 - 4922
• a: 7.5811 ± 0.0002 Å
• b: 11.5805 ± 0.0003 Å
• c: 24.0536 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111.74 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No