Information card for entry 1514475

Structure parameters

• Formula: C19 H32 O7
• Calculated formula: C19 H32 O7
• SMILES: O[C@@H]1[C@@](O)([C@@]2(C)[C@]3(O)[C@]45O[C@H]2C[C@@](C)([C@@]4(O)CCCC5)[C@]13O)C(C)C.O.O[C@H]1[C@](O)([C@]2(C)[C@@]3(O)[C@@]45O[C@@H]2C[C@](C)([C@]4(O)CCCC5)[C@@]13O)C(C)C.O
• Title of publication: Symmetry-driven synthesis of 9-demethyl-10,15-dideoxyryanodol
• Authors of publication: Urabe, Daisuke; Nagatomo, Masanori; Hagiwara, Koji; Masuda, Kengo; Inoue, Masayuki
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1615
• a: 9.1857 ± 0.0014 Å
• b: 10.7306 ± 0.0016 Å
• c: 17.807 ± 0.003 Å
• α: 90°
• β: 94.071 ± 0.002°
• γ: 90°
• Cell volume: 1750.8 ± 0.5 ų
• Cell temperature: 93 ± 0.2 K
• Ambient diffraction temperature: 93 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No