Information card for entry 7157900

Structure parameters

• Formula: C17 H20 N3 O4 P
• Calculated formula: C17 H20 N3 O4 P
• Title of publication: Synthesis of novel pyrazolo[3,4-b]quinolinebisphosphonic acids and an unexpected intramolecular cyclization and phosphonylation reaction.
• Authors of publication: Teixeira, Fátima C; Lucas, Carla; Curto, M João M; André, Vânia; Duarte, M. Teresa; Teixeira, António P S
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2533 - 2545
• a: 7.8318 ± 0.001 Å
• b: 10.2797 ± 0.0013 Å
• c: 21.689 ± 0.003 Å
• α: 90°
• β: 98.47 ± 0.006°
• γ: 90°
• Cell volume: 1727.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No