Information card for entry 1503652

Structure parameters

• Formula: C25 H24 N4 O6 S
• Calculated formula: C25 H24 N4 O6 S
• SMILES: s1c2c(c3c(nc(nc13)c1ccc(OC)cc1)OCC(=O)Nc1ccc(N(=O)=O)cc1)CCCC2.O
• Title of publication: Diversification of a Thieno[2,3-d]pyrimidin-4-one Scaffold via Regioselective Alkylation Reactions
• Authors of publication: Dzhavakhishvili, Sergey G.; Gorobets, Nikolay Yu.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Desenko, Sergey M.; Groth, Ulrich M.
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 508
• a: 9.153 ± 0.003 Å
• b: 11.9412 ± 0.0007 Å
• c: 12.0912 ± 0.0016 Å
• α: 114.907 ± 0.009°
• β: 93.676 ± 0.018°
• γ: 94.575 ± 0.014°
• Cell volume: 1187.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No