Information card for entry 2311314

Structure parameters

• Chemical name: Ethyl 2-phenyl-4-(prop-2-yn-1-yloxy)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidine-7-carboxylate
• Formula: C21 H19 N3 O3 S
• Calculated formula: C21 H19 N3 O3 S
• SMILES: s1c2nc(nc(OCC#C)c2c2CCN(Cc12)C(=O)OCC)c1ccccc1
• Title of publication: Crystal structure of ethyl 2-phenyl-4-(prop-2-yn-1-yl-oxy)-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7-carboxyl-ate.
• Authors of publication: Akkurt, Mehmet; Smolenski, Victoria A.; Mohamed, Shaaban K.; Jasinski, Jerry P.; Ahmed, Essam K.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: o836 - 7
• a: 13.143 ± 0.002 Å
• b: 8.013 ± 0.002 Å
• c: 17.88 ± 0.002 Å
• α: 90°
• β: 96.129 ± 0.014°
• γ: 90°
• Cell volume: 1872.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0642
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No