Information card for entry 1503952

Structure parameters

• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: O(C)c1cc2c(cc1)cc(cc2)C1=CC(=O)[C@@H]2C(=O)[C@H]1CCC2.O(C)c1cc2c(cc1)cc(cc2)C1=CC(=O)[C@H]2C(=O)[C@@H]1CCC2
• Title of publication: Rhenium-catalyzed formation of bicyclo[3.3.1]nonene frameworks by a reaction of cyclic beta-keto esters with terminal alkynes.
• Authors of publication: Kuninobu, Yoichiro; Morita, Junya; Nishi, Mitsumi; Kawata, Atsushi; Takai, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2535 - 2537
• a: 27.2828 ± 0.0005 Å
• b: 7.17088 ± 0.00013 Å
• c: 15.7671 ± 0.0003 Å
• α: 90°
• β: 106.857 ± 0.0007°
• γ: 90°
• Cell volume: 2952.16 ± 0.1 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No