Information card for entry 1516714

Structure parameters

• Formula: C19 H15 Cl N2 O4
• Calculated formula: C19 H15 Cl N2 O4
• SMILES: Clc1ccc(c2n(nc(c2C(=O)OC)C(=O)OC)c2ccccc2)cc1
• 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: 8.9238 ± 0.0016 Å
• b: 10.559 ± 0.0018 Å
• c: 11.636 ± 0.002 Å
• α: 63.623 ± 0.003°
• β: 88.104 ± 0.003°
• γ: 66.937 ± 0.003°
• Cell volume: 890.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No