Information card for entry 7128586

Structure parameters

• Formula: C36 H34 Cl N5 O4 S2
• Calculated formula: C36 H34 Cl N5 O4 S2
• SMILES: Clc1cc(c2nc(ncc2c2nc([nH]c(=O)c2c2ncccc2)c2ccccc2)c2ccccc2)c(O)cc1C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Multi-component cascade reaction of 3-formylchromones: highly selective synthesis of 4,5-dihydro-[4,5'-bipyrimidin]-6(1H)-one derivatives.
• Authors of publication: Chen, Li; Huang, Rong; Yun, Xing-Han; Hao, Tian-Hui; Yan, Sheng-Jiao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 62
• Pages of publication: 7657 - 7660
• a: 9.1579 ± 0.0003 Å
• b: 12.3208 ± 0.0005 Å
• c: 16.9209 ± 0.0006 Å
• α: 68.777 ± 0.001°
• β: 88.042 ± 0.001°
• γ: 74.787 ± 0.001°
• Cell volume: 1713.44 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No