Information card for entry 2023178

Structure parameters

• Chemical name: 1-Benzyl-4-(methylsulfanyl)-3a,7a-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C13 H12 N4 S
• Calculated formula: C13 H12 N4 S
• Title of publication: Crystal structure determination and analyses of Hirshfeld surface, crystal voids, intermolecular interaction energies and energy frameworks of 1-benzyl-4-(methylsulfanyl)-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidine
• Authors of publication: Mustaphi, Nour El Hoda; Chlouchi, Amina; El Hafi, Mohamed; Mague, Joel T.; Hökelek, Tuncer; El Monfalouti, Hanae; Haoudi, Amal; Mazzah, Ahmed
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 7
• a: 12.4617 ± 0.0005 Å
• b: 7.0766 ± 0.0003 Å
• c: 13.65 ± 0.0005 Å
• α: 90°
• β: 96.085 ± 0.001°
• γ: 90°
• Cell volume: 1196.96 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No