Information card for entry 7122398

Structure parameters

• Formula: C24 H17 Br N2 O
• Calculated formula: C24 H17 Br N2 O
• Title of publication: Copper-catalyzed propargylic [3+3] cycloaddition with 1H-pyrazol-5(4H)-ones: enantioselective access to optically active dihydropyrano[2,3-c]pyrazoles.
• Authors of publication: Li, Ling; Liu, Zhen-Ting; Hu, Xiang-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 85
• Pages of publication: 12033 - 12036
• a: 13.08 ± 0.008 Å
• b: 5.727 ± 0.004 Å
• c: 14.056 ± 0.008 Å
• α: 90°
• β: 113.482 ± 0.012°
• γ: 90°
• Cell volume: 965.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No