Information card for entry 4034344

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: C1(=C\C#CC)/[C@@](OC(O[C@H]1CCO)(C)C)(C)C(=O)OC.C1(=C\C#CC)/[C@](OC(O[C@@H]1CCO)(C)C)(C)C(=O)OC
• Title of publication: Ti(II) and Rh(I) Complexes as Reagents toward a Thapsigargin Core.
• Authors of publication: Sanogo, Youssouf; Othman, Raja Ben; Dhambri, Sabrina; Selkti, Mohamed; Jeuken, Alan; Prunet, Joëlle; Férézou, Jean-Pierre; Ardisson, Janick; Lannou, Marie-Isabelle; Sorin, Geoffroy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5821 - 5830
• a: 14.1845 ± 0.0005 Å
• b: 8.4955 ± 0.0003 Å
• c: 25.876 ± 0.003 Å
• α: 90°
• β: 100.645 ± 0.007°
• γ: 90°
• Cell volume: 3064.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No