Information card for entry 4033035

Structure parameters

• Formula: C38 H46 N2 O3
• Calculated formula: C38 H46 N2 O3
• SMILES: O(C(=O)C[C@@H](N([C@@H](C)c1ccccc1)Cc1ccccc1)[C@@H](N(Cc1ccccc1)Cc1ccccc1)CO)C(C)(C)C
• Title of publication: Asymmetric Syntheses of 3-Deoxy-3-aminosphingoid Bases: Approaches Based on Parallel Kinetic Resolution and Double Asymmetric Induction.
• Authors of publication: Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Fowler, Thomas R.; Kennedy, Matthew S.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12447 - 12466
• a: 7.10434 ± 0.00019 Å
• b: 10.684 ± 0.0003 Å
• c: 11.6324 ± 0.0004 Å
• α: 82.814 ± 0.003°
• β: 75.572 ± 0.002°
• γ: 76.583 ± 0.002°
• Cell volume: 829.62 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9992
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No