Information card for entry 7152415

Structure parameters

• Formula: C19 H19 N3 O3 S
• Calculated formula: C19 H19 N3 O3 S
• SMILES: c12CCCCc1c1c(C3(CC(=C(CC3)O)C(=O)OC)C#N)ncnc1s2
• Title of publication: Novel thieno[2,3-d]pyrimidines: their design, synthesis, crystal structure analysis and pharmacological evaluation.
• Authors of publication: Adepu, Raju; Rambabu, D.; Prasad, Bagineni; Meda, Chandana Lakshmi T.; Kandale, Ajit; Rama Krishna, G.; Malla Reddy, C.; Chennuru, Lakshmi N.; Parsa, Kishore V. L.; Pal, Manojit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 5554 - 5569
• a: 11.092 ± 0.005 Å
• b: 11.448 ± 0.005 Å
• c: 15.672 ± 0.007 Å
• α: 89.924 ± 0.008°
• β: 89.583 ± 0.009°
• γ: 62.283 ± 0.007°
• Cell volume: 1761.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.3287
• Weighted residual factors for all reflections included in the refinement: 0.3472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No