Information card for entry 7151059

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O=C1[C@]2(C=CC[C@@]1(C[C@@H](C2)C(=O)OC(C)(C)C)C)C.O=C1[C@@]2(C=CC[C@]1(C[C@H](C2)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: 8.578 ± 0.0009 Å
• b: 9.477 ± 0.0009 Å
• c: 9.818 ± 0.001 Å
• α: 88.558 ± 0.004°
• β: 89.264 ± 0.004°
• γ: 73.154 ± 0.004°
• Cell volume: 763.64 ± 0.13 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.4316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.936
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No