Information card for entry 2013455

Structure parameters

• Chemical name: 2-(2,1-Benzoxazol-3-yl)-3,5-dimethoxyphenol
• Formula: C15 H13 N O4
• Calculated formula: C15 H13 N O4
• SMILES: o1nc2ccccc2c1c1c(O)cc(OC)cc1OC
• Title of publication: 2-(2,1-Benzoxazol-3-yl)-3,5-dimethoxyphenol and 3-phenyl-2,1-benzoxazole
• Authors of publication: Howie, R. Alan; Jabbar, Abdul; Lewis, John R.; Nizami, Shaikh S.; Ritchie, Craig F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o516 - o519
• a: 6.941 ± 0.003 Å
• b: 7.277 ± 0.003 Å
• c: 26.418 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes