Information card for entry 2101550

Structure parameters

• Chemical name: 3{5}-(2',5'-dimethoxyphenyl)pyrazole (III)
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: [nH]1nccc1c1c(ccc(c1)OC)OC
• Title of publication: Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles
• Authors of publication: Halcrow, M. A.; Powell, H. R.; Duer, M. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 746 - 752
• a: 11.376 ± 0.002 Å
• b: 6.4421 ± 0.0008 Å
• c: 14.419 ± 0.003 Å
• α: 90°
• β: 90.01 ± 0.02°
• γ: 90°
• Cell volume: 1056.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1588
• Weighted residual factors for significantly intense reflections: 0.1471
• Goodness-of-fit parameter for all reflections: 0.901
• Goodness-of-fit parameter for significantly intense reflections: 0.872
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No