Information card for entry 4117110

Structure parameters

• Formula: C17 H22 O Ti
• Calculated formula: C17 H22 O Ti
• SMILES: [Ti]123456789(O[C@@H]%10[C@H](CC[C@@H]%10C1)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[Ti]123456789(O[C@H]%10[C@@H](CC[C@H]%10C1)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Direct Synthesis of Fused, Bicyclic γ-Butyrolactones via Tandem Reductive Cyclization-Carbonylation of Tethered Enals and Enones
• Authors of publication: William E. Crowe; An T. Vu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 1557 - 1558
• a: 12.321 ± 0.006 Å
• b: 10.28 ± 0.005 Å
• c: 12.601 ± 0.007 Å
• α: 90°
• β: 112.79 ± 0.05°
• γ: 90°
• Cell volume: 1471.4 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections: 0.265
• Weighted residual factors for significantly intense reflections: 0.1678
• Goodness-of-fit parameter for all reflections: 1.156
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No