Information card for entry 4031932

Structure parameters

• Common name: diethoxy N,N'-di(chloroacetyl)bispidine
• Formula: C15 H24 Cl2 N2 O4
• Calculated formula: C15 H24 Cl2 N2 O4
• SMILES: C(=O)(CCl)N1CC2CN(CC(C1)C2(OCC)OCC)C(=O)CCl
• 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: 8.2504 ± 0.0011 Å
• b: 9.6655 ± 0.0013 Å
• c: 11.6169 ± 0.0015 Å
• α: 100.467 ± 0.001°
• β: 91.12 ± 0.001°
• γ: 107.542 ± 0.001°
• Cell volume: 865.9 ± 0.2 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: 0.0354
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No