Information card for entry 4025058

Structure parameters

• Common name: spirobisaminoester HCl salt
• Formula: C11 H20 Cl2 N2 O4
• Calculated formula: C11 H20 Cl2 N2 O4
• SMILES: [Cl-].[Cl-].C12(CC(C1)([NH3+])C(=O)OC)CC(C2)([NH3+])C(=O)OC
• Title of publication: Synthesis of Conformationally Constrained Diaminodicarboxylic Acid Derivatives
• Authors of publication: Robin A. Weatherhead; Michael D. Carducci; Eugene A. Mash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8773 - 8778
• a: 8.681 ± 0.006 Å
• b: 16.982 ± 0.012 Å
• c: 11.343 ± 0.008 Å
• α: 90°
• β: 90.511 ± 0.013°
• γ: 90°
• Cell volume: 1672 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2342
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No