Information card for entry 7126761

Structure parameters

• Common name: (S,S,S)-SPIROL
• Chemical name: (1S,3S,3'S)-3,3'-diethyl-3H,3'H-1,1'-spirobi[isobenzofuran]-7,7'-diol
• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• Title of publication: Exploration of chiral diastereomeric spiroketal (SPIROL)-based phosphinite ligands in asymmetric hydrogenation of heterocycles.
• Authors of publication: Sun, Siyuan; Nagorny, Pavel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 60
• Pages of publication: 8432 - 8435
• a: 12.8198 ± 0.0001 Å
• b: 12.8198 ± 0.0001 Å
• c: 27.9907 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3983.89 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No