Information card for entry 2225354

Structure parameters

• Chemical name: 1-(3-Mesityl-3-methylcyclobutyl)-2-phenoxyethanone
• Formula: C22 H26 O2
• Calculated formula: C22 H26 O2
• SMILES: c1(cc(cc(c1C1(C)CC(C1)C(=O)COc1ccccc1)C)C)C
• Title of publication: 1-(3-Mesityl-3-methylcyclobutyl)-2-phenoxyethanone
• Authors of publication: Koca, Murat; Kirilmiş, Cumhur; Arici, Cengiz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o523
• a: 8.5884 ± 0.0012 Å
• b: 10.1725 ± 0.0011 Å
• c: 11.1018 ± 0.0012 Å
• α: 82.364 ± 0.004°
• β: 68.17 ± 0.003°
• γ: 86.235 ± 0.002°
• Cell volume: 892.24 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes