Information card for entry 7154366

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: c1(ccccc1)c1c(c(c2ccccc2)n[nH]1)OC(=O)C
• Title of publication: Copper-catalyzed aerobic cascade cycloamination and acyloxylation: a direct approach to 4-acyloxy-1H-pyrazoles.
• Authors of publication: Ding, Zhengwei; Tan, Qitao; Gao, Mingchun; Xu, Bin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4642 - 4646
• a: 5.834 ± 0.016 Å
• b: 12.53 ± 0.04 Å
• c: 19.7 ± 0.05 Å
• α: 87.16 ± 0.04°
• β: 86.36 ± 0.04°
• γ: 88.79 ± 0.04°
• Cell volume: 1435 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1325
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2588
• Weighted residual factors for all reflections included in the refinement: 0.3065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No