Information card for entry 4117111

Structure parameters

• Formula: C18 H22 O2 Ti
• Calculated formula: C18 H22 O2 Ti
• SMILES: [Ti]123456789(O[C@@H]%10[C@H](CC[C@@H]%10CC1=O)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61.[Ti]123456789(O[C@H]%10[C@@H](CC[C@H]%10CC1=O)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[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: 7.72 ± 0.002 Å
• b: 8.996 ± 0.002 Å
• c: 11.45 ± 0.002 Å
• α: 100.294 ± 0.012°
• β: 101.75 ± 0.02°
• γ: 97.36 ± 0.02°
• Cell volume: 754.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.0896
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No