Information card for entry 7153490

Structure parameters

• Formula: C17 H15 N3 O4 S
• Calculated formula: C17 H15 N3 O4 S
• SMILES: n1c(N(C)C)sc2c1nc(c(c2)C(=O)c1c(O)cccc1)C(=O)OC
• Title of publication: 3-Methoxalylchromone‒a novel versatile reagent for the regioselective purine isostere synthesis.
• Authors of publication: Mkrtchyan, Satenik; Iaroshenko, Viktor O.; Dudkin, Sergii; Gevorgyan, Ashot; Vilches-Herrera, Marcelo; Ghazaryan, Gagik; Volochnyuk, Dmitriy M.; Ostrovskyi, Dmytro; Ahmed, Zeeshan; Villinger, Alexander; Sosnovskikh, Vyacheslav Ya; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5280 - 5284
• a: 15.5148 ± 0.0004 Å
• b: 8.3533 ± 0.0002 Å
• c: 12.6393 ± 0.0003 Å
• α: 90°
• β: 98.661 ± 0.001°
• γ: 90°
• Cell volume: 1619.37 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No