Information card for entry 8102011

Structure parameters

• Common name: Zardaverine
• Chemical name: 6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone
• Formula: C12 H10 F2 N2 O3
• Calculated formula: C12 H10 F2 N2 O3
• SMILES: FC(Oc1ccc(cc1OC)c1n[nH]c(=O)cc1)F
• Title of publication: Crystal structure of 6-(4-difluoromethoxy-3-methoxy-phenyl)-3(2H)- pyridazinone, C~12~H~10~F~2~N~2~O~3~
• Authors of publication: Doyle, C. R.; Zimmerman, M. D.; Chruszcz, M.; Cymborowski, M.; Gawlicka-Chruszcz, A.; Minor, W.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 359 - 360
• a: 7.239 ± 0.001 Å
• b: 15.838 ± 0.001 Å
• c: 10.099 ± 0.001 Å
• α: 90°
• β: 91.991 ± 0.006°
• γ: 90°
• Cell volume: 1157.2 ± 0.2 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Method of determination: single crystal
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No