Information card for entry 2233026

Structure parameters

• Chemical name: Benzyl 5-phenylpyrazolo[5,1-<i>a</i>]isoquinoline-1-carboxylate
• Formula: C25 H18 N2 O2
• Calculated formula: C25 H18 N2 O2
• SMILES: n12ncc(c2c2c(cc1c1ccccc1)cccc2)C(=O)OCc1ccccc1
• Title of publication: Benzyl 5-phenylpyrazolo[5,1-<i>a</i>]isoquinoline-1-carboxylate
• Authors of publication: Lu, Yu-Kun; Yao, Xiao; Luo, Li-Wen; Lü, Ren-Qing; Liu, Yun-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3488
• a: 9.161 ± 0.003 Å
• b: 18.397 ± 0.006 Å
• c: 11.621 ± 0.004 Å
• α: 90°
• β: 98.132 ± 0.006°
• γ: 90°
• Cell volume: 1938.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes