Information card for entry 7242872

Structure parameters

• Formula: C28 H31 N4 O S
• Calculated formula: C28 H31 N4 O S
• SMILES: s1c2c(CCCC2)c2c(N3CC[NH+](C(c4ccc(C)cc4)c4c([O-])cccc4)CC3)ncnc12
• Title of publication: Design, synthesis, crystal structure and anti-plasmodial evaluation of tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine derivatives
• Authors of publication: Pal, Kavita; Raza, Md Kausar; Legac, Jenny; Ataur Rahman, Md.; Manzoor, Shoaib; Rosenthal, Philip J.; Hoda, Nasimul
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2021
• a: 13.815 ± 0.004 Å
• b: 10.555 ± 0.003 Å
• c: 17.808 ± 0.005 Å
• α: 90°
• β: 111.233 ± 0.008°
• γ: 90°
• Cell volume: 2420.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No