Information card for entry 1516713

Structure parameters

• Formula: C21 H22 N2 O6
• Calculated formula: C21 H22 N2 O6
• SMILES: N(N(c1ccccc1)C)(C(=O)c1ccc(OC)cc1)/C(=C\C(=O)OC)C(=O)OC
• Title of publication: Rhodium-Catalyzed Addition-Cyclization of Hydrazines with Alkynes: Pyrazole Synthesis via Unexpected C-N Bond Cleavage.
• Authors of publication: Li, Deng Yuan; Mao, Xiao Feng; Chen, Hao Jie; Chen, Guo Rong; Liu, Pei Nian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3476 - 3479
• a: 8.762 ± 0.004 Å
• b: 27.035 ± 0.011 Å
• c: 8.561 ± 0.004 Å
• α: 90°
• β: 99.436 ± 0.009°
• γ: 90°
• Cell volume: 2000.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No