Information card for entry 2017858

Structure parameters

• Chemical name: 6-[(4-Fluorophenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol
• Formula: C17 H13 F N2 O3
• Calculated formula: C17 H13 F N2 O3
• SMILES: Fc1ccc(C(n2cncc2)c2c(O)cc3OCOc3c2)cc1
• Title of publication: 6-[(4-Fluorophenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol and 6-[(4-methoxyphenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Neves, M. A. C.; Sá e Melo, M. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o499 - o502
• a: 7.5621 ± 0.0002 Å
• b: 24.0471 ± 0.0006 Å
• c: 8.8524 ± 0.0002 Å
• α: 90°
• β: 111.966 ± 0.001°
• γ: 90°
• Cell volume: 1492.92 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes