Information card for entry 4113141

Structure parameters

• Chemical name: 3,4-diisopropylidene-6-(4-methoxyphenyl)cycloheptanone
• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O=C1CC(=C(C)C)C(=C(C)C)C[C@@H](C1)c1ccc(cc1)OC
• Title of publication: Specific Synthesis of 1,2- and 1,3-Dialkylidenecycloheptanes by [3+2+2] Cyclization of Alkenyl Fischer Carbene Complexes and Allenes
• Authors of publication: José Barluenga; Rubén Vicente; Pablo Barrio; Luis A. López; Miguel Tomás; Javier Borge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14354 - 14355
• a: 6.968 ± 0.0002 Å
• b: 10.4305 ± 0.0002 Å
• c: 11.6086 ± 0.0003 Å
• α: 90°
• β: 91.368 ± 0.002°
• γ: 90°
• Cell volume: 843.47 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No