Information card for entry 4026839

Structure parameters

• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: Oc1cccc(OC)c1c1oc2ccccc2n1
• Title of publication: Rotational Energy Barrier of 2-(2',6'-Dihydroxyphenyl)benzoxazole: A Case Study by NMR
• Authors of publication: Weihua Chen; Eric B. Twum; Linlin Li; Brian D. Wright; Peter L. Rinaldi; Yi Pang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 285 - 290
• a: 24.35 ± 0.009 Å
• b: 4.8391 ± 0.0019 Å
• c: 19.731 ± 0.008 Å
• α: 90°
• β: 109.888 ± 0.006°
• γ: 90°
• Cell volume: 2186.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No