Information card for entry 1545560

Structure parameters

• Chemical name: 4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazole-2-yl)methyl]pyridazin-3(2<i>H</i>)-one
• Formula: C17 H16 Cl N5 O3
• Calculated formula: C17 H16 Cl N5 O3
• SMILES: Clc1c(=O)n(ncc1N1CCOCC1)Cc1nnc(o1)c1ccccc1
• Title of publication: 4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazole-2-yl)methyl]pyridazin-3(2<i>H</i>)-one
• Authors of publication: Sun, Yanwen; Wu, Haolei; Wei, Changheng; Gao, Mei; Shen, Zeyi; Li, Hongsen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170370
• a: 4.7931 ± 0.0007 Å
• b: 10.4177 ± 0.0015 Å
• c: 33.685 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1682 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes