Information card for entry 2217760

Structure parameters

• Chemical name: (S)-2-(1H-Imidazol-1-yl)-3-phenylpropanol
• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: OC[C@@H](n1ccnc1)Cc1ccccc1
• Title of publication: (<i>S</i>)-2-(1<i>H</i>-Imidazol-1-yl)-3-phenylpropanol
• Authors of publication: Yang, Zuxing; Wei, Siping; Wang, Wenhai; Chen, Hua; Lan, Jingbo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o631
• a: 8.021 ± 0.004 Å
• b: 6.069 ± 0.003 Å
• c: 11.629 ± 0.005 Å
• α: 90 ± 0.04°
• β: 90.13 ± 0.05°
• γ: 90 ± 0.04°
• Cell volume: 566.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes