Information card for entry 1553062

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: N1(C(=O)C(=C(C=O)\C(=O)CCC)\c2c1cccc2)Cc1ccccc1
• Title of publication: Co-catalysis between DABCO and a Brønsted acid in the catalytic [4 + 2] annulation of isatin with but-3-yn-2-one and mechanistic investigations
• Authors of publication: Wang, Qiang; Xu, Qin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 211
• a: 8.1086 ± 0.0014 Å
• b: 8.8324 ± 0.0016 Å
• c: 13.26 ± 0.002 Å
• α: 108.838 ± 0.003°
• β: 97.636 ± 0.004°
• γ: 94.663 ± 0.004°
• Cell volume: 883 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No