Information card for entry 4038329

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• Title of publication: Deactivation of Secondary Amine Catalysts via Aldol Reaction-Amine Catalysis under Solvent-Free Conditions.
• Authors of publication: Schnitzer, Tobias; Wennemers, Helma
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.4777 ± 0.0001 Å
• b: 8.3194 ± 0.0002 Å
• c: 25.6879 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.63 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0352
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No