Information card for entry 7251589

Structure parameters

• Formula: C14 H10 Cl N3 O
• Calculated formula: C14 H10 Cl N3 O
• Title of publication: Multimodal characterization of a pyrazolo[3,4-<i>b</i>]pyridine aldehyde: quantum chemical insights, NLO activity and VEGFR-2 docking/molecular dynamics.
• Authors of publication: Acosta-Quiroga, Karen; Jiménez, Claudio A; Cobos-Montes, Kevin; Rodríguez-Núñez, Yeray A; López, Jhon; Guerra, Cristian; Calderón Orjuela, Deiber A; Gutierrez, Margarita; Polo-Cuadrado, Efraín
• Journal of publication: RSC advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 7648 - 7658
• a: 9.2405 ± 0.0002 Å
• b: 20.5457 ± 0.0005 Å
• c: 6.9132 ± 0.0002 Å
• α: 90°
• β: 109.941 ± 0.001°
• γ: 90°
• Cell volume: 1233.8 ± 0.05 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No