Information card for entry 2224358

Structure parameters

• Chemical name: 2-(4<i>H</i>-1,3-Benzoxazin-2-yl)phenol
• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: Oc1ccccc1C1=NCc2c(O1)cccc2
• Title of publication: 2-(4<i>H</i>-1,3-Benzoxazin-2-yl)phenol
• Authors of publication: Fernandes, Christiane; Horn Jr, Adolfo; Howie, R. Alan; Schripsma, Jan; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3104 - o3105
• a: 14.1148 ± 0.0008 Å
• b: 5.1725 ± 0.0002 Å
• c: 15.8813 ± 0.0008 Å
• α: 90°
• β: 115.032 ± 0.002°
• γ: 90°
• Cell volume: 1050.57 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes