Information card for entry 4038886

Structure parameters

• Formula: C48 H34 N6 O4
• Calculated formula: C48 H34 N6 O4
• Title of publication: Orthogonal Strapping of o-Haloaryl Ynones with Pyrazolones: A One-Pot, Domino Process toward Spiropyrazolones
• Authors of publication: Beesu, Mallesh; Mehta, Goverdhan
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 7.9652 ± 0.0007 Å
• b: 8.0725 ± 0.0008 Å
• c: 30.441 ± 0.003 Å
• α: 95.554 ± 0.004°
• β: 95.804 ± 0.004°
• γ: 96.061 ± 0.004°
• Cell volume: 1925 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1772
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No