Information card for entry 7241239

Structure parameters

• Formula: C21 H24 N4 O3
• Calculated formula: C21 H24 N4 O3
• SMILES: O=C(C1=NN(c2ccc(C)cc2)C2N1[C@@H]1[C@H]3C=C[C@H](C3)[C@@H]1C(=O)N=2)C.O=C(C1=NN(c2ccc(C)cc2)C2N1[C@H]1[C@@H]3C=C[C@@H](C3)[C@H]1C(=O)N=2)C.OCC.OCC
• 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: 9.5893 ± 0.0002 Å
• b: 14.2652 ± 0.0005 Å
• c: 15.8257 ± 0.0005 Å
• α: 104.318 ± 0.003°
• β: 104.565 ± 0.003°
• γ: 103.319 ± 0.003°
• Cell volume: 1928.87 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No