Information card for entry 7110054

Structure parameters

• Formula: C19 H18 N2 O6
• Calculated formula: C19 H18 N2 O6
• SMILES: C([C@@]1(C#N)[C@H]2[C@@H]([C@H]([C@@H](C#C)O1)OC(=O)C)N(C(=O)O2)Cc1ccccc1)O
• Title of publication: Stereocontrolled synthesis of the oxathiabicyclo[3.3.1]nonane core structure of tagetitoxin
• Authors of publication: Hitomi Yamada; Masaatsu Adachi; Toshio Nishikawa
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11221
• a: 10.4965 ± 0.0006 Å
• b: 11.6262 ± 0.0007 Å
• c: 14.6325 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.67 ± 0.18 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0317
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No