Information card for entry 7113993

Structure parameters

• Formula: C15 H11 N O2
• Calculated formula: C15 H11 N O2
• SMILES: o1c2c(nc1C(=O)c1ccccc1)cc(cc2)C
• Title of publication: A one-pot hypoiodite catalysed oxidative cycloetherification approach to benzoxazoles
• Authors of publication: Siva Senthil Kumar Boominathan; Wan-Ping Hu; Gopal Chandru Senadi; Jaya Kishore Vandavasi; Jeh-Jeng Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6726
• a: 12.1035 ± 0.0004 Å
• b: 14.2703 ± 0.0006 Å
• c: 13.6727 ± 0.0006 Å
• α: 90°
• β: 97.263 ± 0.002°
• γ: 90°
• Cell volume: 2342.61 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No