Information card for entry 2228562

Structure parameters

• Chemical name: 6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2<i>H</i>)-one
• Formula: C11 H8 Cl2 N2 O
• Calculated formula: C11 H8 Cl2 N2 O
• SMILES: Clc1cc(c2n[nH]c(=O)cc2)cc(Cl)c1C
• Title of publication: Diclomezine: 6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2<i>H</i>)-one
• Authors of publication: Kim, Hyunjee; Kim, Tae Ho; Kim, Jineun; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3257
• a: 9.745 ± 0.004 Å
• b: 13.85 ± 0.005 Å
• c: 8.481 ± 0.003 Å
• α: 90°
• β: 111.557 ± 0.006°
• γ: 90°
• Cell volume: 1064.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes