Information card for entry 7247999

Structure parameters

• Chemical name: 2-(4-hydroxyphenyl)-4,4-dimethyl-2-(quinolin-3-yl)oxetan-3-one
• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• Title of publication: Photoinduced arylative formal 4-endo-dig cyclization of propargyl alcohols/amines to access strained heterocycles
• Authors of publication: Venka Reddy, Pammi; Nagireddy, Attunuri; Nanubolu, Jagadeesh Babu; Sridhar Reddy, Maddi
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 2705 - 2711
• a: 10.972 ± 0.0005 Å
• b: 10.3056 ± 0.0005 Å
• c: 29.8407 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No