Information card for entry 4027068

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: c1(ccccc1)C(c1c(c2ccccc2)oc(C)n1)O
• Title of publication: Unexpected Synthesis of 2,4,5-Trisubstituted Oxazoles via a Tandem Aza-Wittig/Michael/Isomerization Reaction of Vinyliminophosphorane
• Authors of publication: Hai Xie; Ding Yuan; Ming-Wu Ding
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2954 - 2958
• a: 19.856 ± 0.004 Å
• b: 7.346 ± 0.0013 Å
• c: 20.945 ± 0.004 Å
• α: 90°
• β: 116.514 ± 0.002°
• γ: 90°
• Cell volume: 2733.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No