Information card for entry 2241124

Structure parameters

• Chemical name: 1,5-Diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole]
• Formula: C22 H22 N6 S
• Calculated formula: C22 H22 N6 S
• SMILES: C1(=NN(C2(c3cnn(c3N=CN2CC)CC)S1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 1,5-diethyl-3',5'-diphenyl-1,5-dihydro-3'<i>H</i>-spiro[pyrazolo[3,4-<i>d</i>]pyrimidine-4,2'-[1,3,4]thiadiazole]
• Authors of publication: El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o769 - o770
• a: 14.501 ± 0.005 Å
• b: 22.898 ± 0.005 Å
• c: 12.468 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4140 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes