Information card for entry 4038884

Structure parameters

• Formula: C20 H16 N2 O2
• Calculated formula: C20 H16 N2 O2
• 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: 52.965 ± 0.015 Å
• b: 8.731 ± 0.002 Å
• c: 14.249 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6589 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No