Information card for entry 2015841

Structure parameters

• Common name: 2-(2,5-dihydroxyphenyl)-2-oxazoline
• Chemical name: 2-(2-Oxazolin-2-yl)benzene-1,4-diol
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O1C(=NCC1)c1c(O)ccc(O)c1
• Title of publication: 2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies
• Authors of publication: Vratislav Langer; Eva Scholtzová; Dalma Gyepesová; Jozef Lustoň; Juraj Kronek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o187 - o189
• a: 24.4297 ± 0.0003 Å
• b: 31.7167 ± 0.0007 Å
• c: 4.4409 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3440.94 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes