Information card for entry 2015363

Structure parameters

• Chemical name: rac-2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5(4H)-one
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O=C1OC(=NC1(C)C)C(c1ccccc1)CO
• Title of publication: <i>cis</i>-(6<i>RS</i>,13<i>RS</i>)-3,3,10,10-Tetramethyl-6,13-diphenyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetraone and two of its precursors
• Authors of publication: Linden, Anthony; Iliev, Boyan; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o339 - o343
• a: 10.1934 ± 0.0002 Å
• b: 9.9466 ± 0.0002 Å
• c: 11.9331 ± 0.0003 Å
• α: 90°
• β: 103.392 ± 0.0009°
• γ: 90°
• Cell volume: 1177 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0597
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes