Information card for entry 7250014

Structure parameters

• Formula: C19 H20 F N3 O S
• Calculated formula: C19 H20 F N3 O S
• Title of publication: Exploring intermolecular interactions and energetics in crystalline substituted thieno[2,3-d]pyrimidines
• Authors of publication: Deb, Pran Kishore; Menon, Anila M.; PSR, Fathima Nida; Shruti, Ipsha; Nidal, Sara; Venugopala, Katharigatta N.; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 2070 - 2085
• a: 8.5839 ± 0.0003 Å
• b: 19.2383 ± 0.0008 Å
• c: 21.3179 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3520.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No