Information card for entry 4023217

Structure parameters

• Chemical name: anti-1,5-Dimethyl-3-phenyl-2,6,8-trioxa-bicyclo[3.2.1]octan-4-ol
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O1[C@@H]([C@@H](O)[C@@]2(O[C@@]1(C)CO2)C)c1ccccc1.O1[C@H]([C@H](O)[C@]2(O[C@]1(C)CO2)C)c1ccccc1
• Title of publication: Tetranuclear BINOL-Titanium Complex in Selective Direct Aldol Additions
• Authors of publication: Bernd Schetter; Burkhard Ziemer; Gregor Schnakenburg; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 813 - 819
• a: 11.008 ± 0.011 Å
• b: 5.36 ± 0.004 Å
• c: 20.248 ± 0.012 Å
• α: 90 ± 0.05°
• β: 91.56 ± 0.06°
• γ: 90 ± 0.07°
• Cell volume: 1194.2 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No