Information card for entry 2006478

Structure parameters

• Formula: C18 H26 O
• Calculated formula: C18 H26 O
• SMILES: O=C(C1(CCC(CC1)C(C)(C)C)C)c1ccccc1
• Title of publication: (<i>Z</i>)-1-Benzoyl-4-<i>tert</i>-butyl-1-methylcyclohexane and (<i>Z</i>)-4-<i>tert</i>-Butyl-1-methyl-1-thiobenzoylcyclohexane
• Authors of publication: Fu, Tai Y.; Leibovitch, Mordechai; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1255 - 1256
• a: 20.12 ± 0.004 Å
• b: 13.075 ± 0.004 Å
• c: 6.149 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1617.6 ± 1.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No