Information card for entry 4032371

Structure parameters

• Formula: C30 H46 O7
• Calculated formula: C30 H46 O7
• SMILES: [C@H]1(C[C@@H]([C@H]([C@@H](C)O1)O)OC)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@H]2C1)O)C1=CC(=O)OC1)C)C
• Title of publication: Chemical Access to d-Sarmentose Units Enables the Total Synthesis of Cardenolide Monoglycoside N-1 from Nerium oleander.
• Authors of publication: Mestre, Jordi; Matheu, M. Isabel; Díaz, Yolanda; Castillón, Sergio; Boutureira, Omar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 7.925 ± 0.0001 Å
• b: 16.3937 ± 0.0002 Å
• c: 20.889 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2713.9 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No