Information card for entry 1572835

Structure parameters

• Chemical name: 4,7-dibenzyl-4,7-diazaspiro[2.5]octane-4,7-diium di-4-methylbenzenesulfonate hydrate
• Formula: C34 H42 N2 O7 S2
• Calculated formula: C34 H42 N2 O7 S2
• Title of publication: Driving tert-Butyl Axial: The Surprising Cyclopropyl Effect
• Authors of publication: Izzotti, Anthony; Gleason, James L.
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 14.12 ± 0.003 Å
• b: 9.381 ± 0.002 Å
• c: 14.431 ± 0.003 Å
• α: 90°
• β: 118.58 ± 0.014°
• γ: 90°
• Cell volume: 1678.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No