Information card for entry 2015426

Structure parameters

• Common name: 2-(4-hydroxyphenyl)-4,4-dimethyl-2-oxazoline
• Chemical name: 2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline
• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: O1C(=NC(C1)(C)C)c1ccc(O)cc1
• Title of publication: 2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study
• Authors of publication: Vratislav Langer; Dalma Gyepesová; Eva Scholtzová; Jozef Lustoň; Juraj Kronek; Miroslav Koóš
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o416 - o418
• a: 12.159 ± 0.0002 Å
• b: 8.5666 ± 0.0001 Å
• c: 9.9999 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1041.6 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes