Information card for entry 7109756

Structure parameters

• Chemical name: 4-(1H-indol-3-yl)-2,5-diphenyloxazole
• Formula: C23 H16 N2 O
• Calculated formula: C23 H16 N2 O
• SMILES: c1(c2ccccc2)nc(c(c2ccccc2)o1)c1c[nH]c2c1cccc2
• Title of publication: Highly regioselective synthesis of 2,4,5-(hetero)aryl substituted oxazoles by intermolecular [3+2]-cycloaddition of unsymmetrical internal alkynes
• Authors of publication: Elli Chatzopoulou; Paul W. Davies
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8617
• a: 12.0222 ± 0.0002 Å
• b: 7.2396 ± 0.0001 Å
• c: 20.9825 ± 0.0003 Å
• α: 90°
• β: 106.482 ± 0.001°
• γ: 90°
• Cell volume: 1751.19 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No