Information card for entry 1555678

Structure parameters

• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: O=C1N2N([C@H]([C@@H]1C)c1ccc(OC)cc1)CCC2=O
• Title of publication: Alkaloid-Catalyzed Enantioselective [3 + 2] Cycloaddition of Ketenes and Azomethine Imines.
• Authors of publication: Mondal, Mukulesh; Wheeler, Kraig A.; Kerrigan, Nessan J.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4108 - 4111
• a: 6.7037 ± 0.0002 Å
• b: 8.7886 ± 0.0002 Å
• c: 21.923 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.62 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No