Information card for entry 1572833

Structure parameters

• Chemical name: 4-(tert-butyl)-4λ4-azaspiro[2.5]octane hydrochloride
• Formula: C11 H22 Cl N
• Calculated formula: C11 H22 Cl N
• SMILES: [Cl-].[NH+]1(C2(CCCC1)CC2)C(C)(C)C
• Title of publication: Driving <i>tert</i>-butyl axial: the surprising cyclopropyl effect.
• Authors of publication: Izzotti, Anthony R.; Gleason, James L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 18592 - 18600
• a: 8.241 ± 0.0003 Å
• b: 15.6585 ± 0.0007 Å
• c: 9.0543 ± 0.0004 Å
• α: 90°
• β: 92.064 ± 0.001°
• γ: 90°
• Cell volume: 1167.62 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No