Information card for entry 2243773

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]piperazine-1-carboxylate
• Formula: C20 H27 F N2 O2
• Calculated formula: C20 H27 F N2 O2
• SMILES: Fc1ccc(cc1)C#CC(N1CCN(CC1)C(=O)OC(C)(C)C)(C)C
• Title of publication: Crystal structure of <i>tert</i>-butyl 4-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]piperazine-1-carboxylate
• Authors of publication: Gumireddy, Ashwini; DeBoyace, Kevin; Rupprecht, Alexander; Gupta, Mohit; Patel, Saloni; Flaherty, Patrick T.; Wildfong, Peter L. D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 360 - 365
• a: 10.2576 ± 0.0011 Å
• b: 9.5127 ± 0.001 Å
• c: 10.5318 ± 0.0011 Å
• α: 90°
• β: 104.691 ± 0.002°
• γ: 90°
• Cell volume: 994.07 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1088
• 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