Information card for entry 4023218

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: [C@@]12(C)CO[C@]([C@@H]([C@H](c3ccccc3)O1)O)(C)O2.[C@]12(C)CO[C@@]([C@H]([C@@H](c3ccccc3)O1)O)(C)O2
• 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: 10.895 ± 0.002 Å
• b: 5.2947 ± 0.0008 Å
• c: 20.542 ± 0.004 Å
• α: 90°
• β: 90.23 ± 0.03°
• γ: 90°
• Cell volume: 1185 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No