Information card for entry 7151060

Structure parameters

• Formula: C17 H26 O3
• Calculated formula: C17 H26 O3
• SMILES: O=C1[C@]2(C=CC[C@@]1(C[C@@H]([C@H]2C)C(=O)OC(C)(C)C)C)C.O=C1[C@@]2(C=CC[C@]1(C[C@H]([C@@H]2C)C(=O)OC(C)(C)C)C)C
• Title of publication: Stereochemical investigation on the construction of poly-functionalized bicyclo[3.3.1]nonenones by successive Michael reactions of 2-cyclohexenones.
• Authors of publication: Takagi, Ryukichi; Miwa, Yukiko; Nerio, Takashi; Inoue, Yuta; Matsumura, Shuji; Ohkata, Katsuo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 286 - 300
• a: 12.301 ± 0.0004 Å
• b: 11.053 ± 0.0003 Å
• c: 13.202 ± 0.0004 Å
• α: 90°
• β: 112.715 ± 0.001°
• γ: 90°
• Cell volume: 1655.76 ± 0.09 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.465
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No