Information card for entry 2206037

Structure parameters

• Chemical name: 1-(3-Mesityl-3-methylcyclobutyl)-2-(piperidin-1-yl)ethanone
• Formula: C21 H31 N O
• Calculated formula: C21 H31 N O
• SMILES: O=C(C1CC(C1)(C)c1c(cc(cc1C)C)C)CN1CCCCC1
• Title of publication: 1-(3-Mesityl-3-methylcyclobutyl)-2-(piperidin-1-yl)ethanone
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çukurovalı, Alaaddin; Yılmaz, İbrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1754 - o1756
• a: 13.3063 ± 0.0007 Å
• b: 9.8112 ± 0.0003 Å
• c: 13.9186 ± 0.0007 Å
• α: 90°
• β: 91.702 ± 0.004°
• γ: 90°
• Cell volume: 1816.28 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes