Information card for entry 2225262

Structure parameters

• Chemical name: 3-Chloro-6-{4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl}pyridazine
• Formula: C17 H20 Cl2 N4 O
• Calculated formula: C17 H20 Cl2 N4 O
• SMILES: Clc1nnc(N2CCN(CC2)CCCOc2ccc(Cl)cc2)cc1
• Title of publication: 3-Chloro-6-{4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl}pyridazine
• Authors of publication: Wang, Hongliang; Xiao, Junhai; Zhang, Xian; Sun, Tiemin; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o716
• a: 39.774 ± 0.018 Å
• b: 5.757 ± 0.003 Å
• c: 14.924 ± 0.007 Å
• α: 90°
• β: 93.107 ± 0.009°
• γ: 90°
• Cell volume: 3412 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes