Information card for entry 7160407

Structure parameters

• Formula: C31 H23 Cl O
• Calculated formula: C31 H23 Cl O
• Title of publication: Meyer-Schuster rearrangement/allylic alkenylation of propynolaldehydes with olefins to synthesize skipped 1,4-dienes.
• Authors of publication: Shen, Cheng-Ping; Zhu, Hai-Tao; Li, Guo-Hua; Chang, Xin; Xi, Jia-Jun; Zhou, Ni-Ni; Zhou, An-Xi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 16
• Pages of publication: 3870 - 3874
• a: 14.6422 ± 0.0008 Å
• b: 12.5662 ± 0.0006 Å
• c: 26.0642 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4795.7 ± 0.4 ų
• Cell temperature: 292 ± 4 K
• Ambient diffraction temperature: 292 ± 4 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: 0.0866
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No