Information card for entry 7241240

Structure parameters

• Formula: C24 H21 N5 O2
• Calculated formula: C24 H21 N5 O2
• SMILES: O=C(Nc1ccccc1)C1=NN(C2N1[C@@H]1[C@H]3C[C@@H]([C@@H]1C(=O)N=2)C=C3)c1ccc(C)cc1.O=C(Nc1ccccc1)C1=NN(C2N1[C@H]1[C@@H]3C[C@H]([C@H]1C(=O)N=2)C=C3)c1ccc(C)cc1
• Title of publication: Retro Diels Alder protocol for regioselective synthesis of novel [1,2,4]triazolo[4,3-a]pyrimidin-7(1H)-ones
• Authors of publication: Said, Awad I.; Palkó, Márta; Haukka, Matti; Fülöp, Ferenc
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 56
• Pages of publication: 33937 - 33943
• a: 15.9134 ± 0.0001 Å
• b: 8.3868 ± 0.0001 Å
• c: 16.4808 ± 0.0001 Å
• α: 90°
• β: 113.86 ± 0.001°
• γ: 90°
• Cell volume: 2011.59 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No