Information card for entry 2206379

Structure parameters

• Chemical name: 1-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-(thiomorpholin-4-yl)ethanone
• Formula: C20 H29 N O S
• Calculated formula: C20 H29 N O S
• SMILES: S1CCN(CC1)CC(=O)C1CC(C1)(C)c1c(cc(cc1C)C)C
• Title of publication: 1-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-(thiomorpholin-4-yl)ethanone
• Authors of publication: Hanife Saraçoĝlu; Serkan Soylu; Nezihe Çalıs̨kan; Alaaddin Çukurovali; Ibrahim Yilmaz; Cavit Kazaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2401 - o2402
• a: 13.4594 ± 0.001 Å
• b: 9.8855 ± 0.0005 Å
• c: 14.0878 ± 0.0011 Å
• α: 90°
• β: 91.08 ± 0.006°
• γ: 90°
• Cell volume: 1874.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes