Information card for entry 4021543

Structure parameters

• Formula: C12 H20 N2 O4
• Calculated formula: C12 H20 N2 O4
• SMILES: C1[C@H]2C[C@H]([C@H]2NC(=O)OC)N1C(=O)OC(C)(C)C.C1[C@@H]2C[C@@H]([C@@H]2NC(=O)OC)N1C(=O)OC(C)(C)C
• Title of publication: 5-Carboxy-2-azabicyclo[2.1.1]hexanes as Precursors of 5-Halo, Amino, Phenyl, and 2-Methoxycarbonylethyl Methanopyrrolidines
• Authors of publication: Grant R. Krow; Qiuli Huang; Guoliang Lin; Ryan A. Centafont; Andrew M. Thomas; Deepa Gandla; Charles DeBrosse; Patrick J. Carroll
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2090 - 2098
• a: 10.417 ± 0.004 Å
• b: 22.057 ± 0.008 Å
• c: 12.115 ± 0.005 Å
• α: 90°
• β: 90.138 ± 0.011°
• γ: 90°
• Cell volume: 2783.6 ± 1.8 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No