Information card for entry 2240410

Structure parameters

• Chemical name: 2-(2-Aminophenyl)-1,3-benzoxazole
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: o1c(nc2ccccc12)c1c(N)cccc1
• Title of publication: Crystal structure of 2-(2-aminophenyl)-1,3-benzoxazole
• Authors of publication: Pérez-Pérez, Imelda; Martínez-Otero, Diego; Rojas-Lima, Susana; López-Ruiz, Heraclio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 188 - 191
• a: 4.81703 ± 0.0001 Å
• b: 14.8104 ± 0.0003 Å
• c: 29.4801 ± 0.0006 Å
• α: 90°
• β: 91.3715 ± 0.0018°
• γ: 90°
• Cell volume: 2102.57 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes