Information card for entry 7156594

Structure parameters

• Formula: C37 H30 N2 O3
• Calculated formula: C37 H30 N2 O3
• Title of publication: Bisphosphine catalyzed sequential [3 + 2] cycloaddition and Michael addition of ynones with benzylidenepyrazolones via dual α',α'-C(sp³)-H bifunctionalization to construct cyclopentanone-fused spiro-pyrazolones.
• Authors of publication: Zhang, Jiayong; Miao, Zhiwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 9461 - 9471
• a: 9.4914 ± 0.0007 Å
• b: 13.1578 ± 0.0009 Å
• c: 24.0997 ± 0.0019 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 3009.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No