Information card for entry 1553061

Structure parameters

• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• 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: 3.9045 ± 0.0001 Å
• b: 9.1939 ± 0.0003 Å
• c: 22.5383 ± 0.0007 Å
• α: 88.422 ± 0.002°
• β: 88.131 ± 0.001°
• γ: 78.161 ± 0.001°
• Cell volume: 791.26 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No