Information card for entry 7159273

Structure parameters

• Formula: C19 H19 Cl N6 O2
• Calculated formula: C19 H19 Cl N6 O2
• SMILES: Clc1ccc(Nc2n[nH]c3ncnc(Nc4cccc(OC)c4)c23)cc1.OC
• Title of publication: 3,4-Diaminopyrazolo[3,4-<i>d</i>]pyrimidines: a new three-component microwave-assisted synthesis and anti-leukemic properties.
• Authors of publication: Ng, Jia Hui; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3432 - 3446
• a: 13.1511 ± 0.0001 Å
• b: 20.8896 ± 0.0002 Å
• c: 7.0074 ± 0.0001 Å
• α: 90°
• β: 103.52 ± 0.001°
• γ: 90°
• Cell volume: 1871.73 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No