Information card for entry 2015116

Structure parameters

• Common name: 2-(2-hydroxyphenyl)-2-oxazoline
• Chemical name: 2-(4,5-dihydro-1,3-oxazol-2-yl)phenol
• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: O1C(=NCC1)c1c(O)cccc1
• 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: 5.7562 ± 0.0001 Å
• b: 11.2464 ± 0.0001 Å
• c: 12.1365 ± 0.0001 Å
• α: 90°
• β: 98.162 ± 0.001°
• γ: 90°
• Cell volume: 777.716 ± 0.017 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes