Information card for entry 2243014

Structure parameters

• Chemical name: 3,6-Bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate
• Formula: C27 H32 N4 O7
• Calculated formula: C27 H32 N4 O7
• SMILES: O1[C@@H]([C@@H]2OC(O[C@@H]2[C@H]2OC(O[C@@H]12)(C)C)(C)C)COCc1c(nnc(c1)c1ncccc1)c1ncccc1.O
• Title of publication: Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate
• Authors of publication: Filali, Mouad; Elmsellem, Hicham; Hökelek, Tuncer; El-Ghayoury, Abdelkrim; Stetsiuk, Oleh; El Hadrami, El Mestafa; Ben-Tama, Abdessalam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1169 - 1174
• a: 8.8417 ± 0.0003 Å
• b: 11.3252 ± 0.0003 Å
• c: 25.7003 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.47 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes