Information card for entry 4130047

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: O=C(C1N(CCN1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Keto-Enol Thermodynamics of Breslow Intermediates.
• Authors of publication: Paul, Mathias; Breugst, Martin; Neudörfl, Jörg-Martin; Sunoj, Raghavan B.; Berkessel, Albrecht
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5044 - 5051
• a: 22.245 ± 0.002 Å
• b: 9.3234 ± 0.0009 Å
• c: 8.4228 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No