Information card for entry 7250017

Structure parameters

• Formula: C16 H17 N3 S
• Calculated formula: C16 H17 N3 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: 11.2278 ± 0.0005 Å
• b: 9.733 ± 0.0004 Å
• c: 13.8833 ± 0.0005 Å
• α: 90°
• β: 110.469 ± 0.002°
• γ: 90°
• Cell volume: 1421.38 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0641
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No