Information card for entry 2235417

Structure parameters

• Chemical name: 1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]ethanone monohydrate
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: CC(=O)c1ccc(cc1)n1cncc1.O
• Title of publication: 1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]ethanone monohydrate
• Authors of publication: Ibrahim, Halliru; Bala, Muhammad D.; Omondi, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2305
• a: 6.7599 ± 0.0006 Å
• b: 8.0885 ± 0.0008 Å
• c: 9.7168 ± 0.0009 Å
• α: 90.35 ± 0.003°
• β: 106.731 ± 0.003°
• γ: 99.486 ± 0.003°
• Cell volume: 501.03 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes