Information card for entry 2228804

Structure parameters

• Chemical name: 2-acetyl-3,5,5,9-tetramethyl-6,7,8,9-tetrahydro-5<i>H</i>-benzocyclohepten-7-one
• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: c12c(cc(c(c1)C)C(=O)C)C(CC(=O)CC2(C)C)C
• Title of publication: 2-Acetyl-3,5,5,9-tetramethyl-6,7,8,9-tetrahydro-5<i>H</i>-benzocyclohepten-7-one
• Authors of publication: Benharref, Ahmed; Mazoir, Noureddine; Lassaba, Essediya; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o58
• a: 7.7996 ± 0.0006 Å
• b: 18.3702 ± 0.001 Å
• c: 9.9357 ± 0.0006 Å
• α: 90°
• β: 99.616 ± 0.007°
• γ: 90°
• Cell volume: 1403.59 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes