Information card for entry 4031931

Structure parameters

• Common name: tetraethoxy dioxo-bis-bispidine
• Formula: C27 H46 Cl2 N4 O6
• Calculated formula: C27 H46 Cl2 N4 O6
• SMILES: ClCCl.O(C1(OCC)C2CN3CC(=O)N4CC5CN(C(=O)CN(C2)CC1C3)CC(C5(OCC)OCC)C4)CC
• Title of publication: Conformational Study of N,N'-Diacyl Bispidines and Dioxo Bis-bispidines: Planar Chirality and Molecular Switching.
• Authors of publication: Wang, Zhuo; Islam, Md Jahirul; Vukotic, V. Nicholas; Revington, Matthew J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2981 - 2986
• a: 8.4658 ± 0.0012 Å
• b: 12.7598 ± 0.0018 Å
• c: 14.619 ± 0.002 Å
• α: 75.041 ± 0.002°
• β: 89.508 ± 0.002°
• γ: 87.31 ± 0.002°
• Cell volume: 1524 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No