Information card for entry 7247519

Structure parameters

• Formula: C24 H22 N4 O
• Calculated formula: C24 H22 N4 O
• SMILES: O=C1c2c(nc3n(nc(c3c2c2ccc(N(C)C)cc2)C)c2ccccc2)CC1
• Title of publication: Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents
• Authors of publication: Polo-Cuadrado, Efraín; López-Cuellar, Lorena; Acosta-Quiroga, Karen; Rojas-Peña, Cristian; Brito, Iván; Cisterna, Jonathan; Trilleras, Jorge; Alderete, Joel B.; Duarte, Yorley; Gutiérrez, Margarita
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 30118 - 30128
• a: 8.01 ± 0.0009 Å
• b: 9.8032 ± 0.0011 Å
• c: 13.6657 ± 0.0015 Å
• α: 71.974 ± 0.002°
• β: 74.329 ± 0.003°
• γ: 89.987 ± 0.003°
• Cell volume: 978.4 ± 0.19 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295.2 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: 0.1031
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1733
• 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