Information card for entry 2204210

Structure parameters

• Chemical name: 1-(3-Mesityl-3-methylcyclobutyl)-2-(pyrrolidin-1-yl)ethan-1-one
• Formula: C20 H29 N O
• Calculated formula: C20 H29 N O
• SMILES: O=C(C1CC(C1)(C)c1c(cc(cc1C)C)C)CN1CCCC1
• Title of publication: 1-(3-Mesityl-3-methylcyclobutyl)-2-(pyrrolidin-1-yl)ethan-1-one
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çukurovalı, Alaaddin; Yılmaz, İbrahim; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1523 - o1524
• a: 21.211 ± 0.0009 Å
• b: 21.211 ± 0.0009 Å
• c: 7.894 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes