Information card for entry 2015117

Structure parameters

• Common name: 2-(3-hydroxyphenyl)-2-oxazoline
• Chemical name: 3-(4,5-dihydro-1,3-oxazol-2-yl)phenol
• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: O1C(=NCC1)c1cc(O)ccc1
• Title of publication: Three isomeric forms of hydroxyphenyl-2-oxazoline: 2-(2-hydroxyphenyl)-2-oxazoline, 2-(3-hydroxyphenyl)-2-oxazoline and 2-(4-hydroxyphenyl)-2-oxazoline
• Authors of publication: Vratislav Langer; Miroslav Koóš; Dalma Gyepesová; Mariana Sládkovičová; Jozef Lustoň; Juraj Kronek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o602 - o606
• a: 11.365 ± 0.0002 Å
• b: 12.5867 ± 0.0001 Å
• c: 11.2966 ± 0.0002 Å
• α: 90°
• β: 99.534 ± 0.001°
• γ: 90°
• Cell volume: 1593.63 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes