Information card for entry 2209232

Structure parameters

• Chemical name: methyl (Z)-5-ethyl-4-ethylidene-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octane-6-endo- 6-carboxylate
• Formula: C13 H20 N2 O3
• Calculated formula: C13 H20 N2 O3
• SMILES: O(C(=O)[C@@H]1[C@]2(N([C@@H](C1)C(=O)N/C2=C\C)C)CC)C.O(C(=O)[C@H]1[C@@]2(N([C@H](C1)C(=O)N/C2=C\C)C)CC)C
• Title of publication: The dipolar cycloaddition of methyl acrylate to 5,6-diethyl-1-methyl-3-oxidopyrazinium
• Authors of publication: Madeleine Helliwell; Yun You; John A. Joule
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2318 - o2320
• a: 10 ± 0.02 Å
• b: 8.842 ± 0.01 Å
• c: 14.693 ± 0.01 Å
• α: 90°
• β: 90.36 ± 0.08°
• γ: 90°
• Cell volume: 1299 ± 3 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: 0.0517
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No