Information card for entry 7159788

Structure parameters

• Formula: C44 H46 F6 N12 O6 S
• Calculated formula: C44 H46 F6 N12 O6 S
• Title of publication: Synthesis of 6,8-diaminopurines via acid-induced cascade cyclization of 5-aminoimidazole precursors and preliminary anticancer evaluation
• Authors of publication: Senhorães, Nádia R.; Silva, Bruna F.; Sousa, Raquel; Leite, Bruna P.; Gonçalves, Jorge M.; Almeida Paz, Filipe A.; Pereira-Wilson, Cristina; Dias, Alice M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 1500 - 1513
• a: 12.7714 ± 0.0017 Å
• b: 13.5757 ± 0.0017 Å
• c: 14.5009 ± 0.0019 Å
• α: 100.594 ± 0.004°
• β: 108.28 ± 0.004°
• γ: 94.426 ± 0.004°
• Cell volume: 2322 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No