Information card for entry 7158077

Structure parameters

• Formula: C43 H32 N2 O
• Calculated formula: C43 H32 N2 O
• Title of publication: Acid-catalyzed allenylation of pyrazolones with propargyl alcohols.
• Authors of publication: Zhang, Wande; Wei, Shiqiang; Qu, Jingping; Wang, Baomin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4992 - 5001
• a: 10.1304 ± 0.0012 Å
• b: 16.9245 ± 0.0019 Å
• c: 19.35 ± 0.002 Å
• α: 90°
• β: 92.357 ± 0.005°
• γ: 90°
• Cell volume: 3314.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No