Information card for entry 1576119

Structure parameters

• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• Title of publication: Temperature-Dependent Reaction Rates of Quinone-Alkene Cycloaddition Reveal that Only Entropy Determines the Rate of SPOCQ Reactions
• Authors of publication: Damen, Johannes A.M.; Escorihuela, Jorge; Firet, Judith; Zuilhof, Han; Albada, Bauke
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 5.46003 ± 0.00007 Å
• b: 16.26685 ± 0.00015 Å
• c: 16.91898 ± 0.00017 Å
• α: 90°
• β: 97.0485 ± 0.001°
• γ: 90°
• Cell volume: 1491.34 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No