Information card for entry 4021544

Structure parameters

• Formula: C11 H17 N5 O3
• Calculated formula: C11 H17 N5 O3
• SMILES: C1[C@@H]2C[C@@H]([C@@H]2NC(=O)N=N#N)N1C(=O)OC(C)(C)C.C1[C@H]2C[C@H]([C@H]2NC(=O)N=N#N)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: 9.9344 ± 0.0011 Å
• b: 13.5019 ± 0.0015 Å
• c: 10.2111 ± 0.0011 Å
• α: 90°
• β: 102.034 ± 0.003°
• γ: 90°
• Cell volume: 1339.5 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No