Information card for entry 7157899

Structure parameters

• Formula: C17 H20 N3 O4 P
• Calculated formula: C17 H20 N3 O4 P
• SMILES: P(=O)(OCC)(OCC)C1c2c3N(c4c1cccc4)C(=O)CCn3nc2
• 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: 11.592 ± 0.003 Å
• b: 7.715 ± 0.0015 Å
• c: 19.848 ± 0.005 Å
• α: 90°
• β: 105.237 ± 0.007°
• γ: 90°
• Cell volume: 1712.7 ± 0.7 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: 0.1303
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No