Information card for entry 7152086

Structure parameters

• Formula: C25 H45 N O3
• Calculated formula: C25 H45 N O3
• SMILES: C([C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)NCc1ccccc1)O)O)O
• Title of publication: Asymmetric synthesis and cytotoxic activity of isomeric phytosphingosine derivatives.
• Authors of publication: Rives, Arnaud; Baudoin-Dehoux, Cécile; Saffon, Nathalie; Andrieu-Abadie, Nathalie; Génisson, Yves
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 8163 - 8170
• a: 4.9152 ± 0.0002 Å
• b: 9.6665 ± 0.0004 Å
• c: 50.7258 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410.12 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0977
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No