Information card for entry 7152414

Structure parameters

• Formula: C40 H42 N12 O S2
• Calculated formula: C20 H21 N6 O0.5 S
• 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: 7.6251 ± 0.0004 Å
• b: 10.1757 ± 0.0005 Å
• c: 12.2433 ± 0.0006 Å
• α: 104.314 ± 0.001°
• β: 91.763 ± 0.001°
• γ: 100.041 ± 0.001°
• Cell volume: 903.66 ± 0.08 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: 0.0527
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No