Information card for entry 2208642

Structure parameters

• Chemical name: methyl 8-methyl-4-methylene-2-oxo-3,8-diazabicyclo[3.2.1]octane-6-exo-carboxylate
• Formula: C11 H16 N2 O3
• Calculated formula: C11 H16 N2 O3
• SMILES: O=C1NC(=C)[C@]2(N([C@@H]1C[C@@H]2C(=O)OC)C)C.O=C1NC(=C)[C@@]2(N([C@H]1C[C@H]2C(=O)OC)C)C
• Title of publication: The dipolar cycloaddition of methyl acrylate to 1,5,6-trimethyl-3-oxidopyrazinium
• Authors of publication: Madeleine Helliwell; You Yun; John A. Joule
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1293 - o1294
• a: 9.818 ± 0.01 Å
• b: 7.89 ± 0.02 Å
• c: 14.8 ± 0.03 Å
• α: 90°
• β: 102.23 ± 0.08°
• γ: 90°
• Cell volume: 1120 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0384
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No