Information card for entry 2210570

Structure parameters

• Chemical name: 5-(4-bromophenlyl)-1,3-oxazol-2-amine
• Formula: C9 H7 Br N2 O
• Calculated formula: C9 H7 Br N2 O
• SMILES: n1cc(c2ccc(Br)cc2)oc1N
• Title of publication: 5-(4-Bromophenyl)-1,3-oxazol-2-amine
• Authors of publication: Victor B. Rybakov; Vadim L. Alifanov; Eugene V. Babaev
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4746 - o4747
• a: 39.344 ± 0.003 Å
• b: 7.5684 ± 0.0008 Å
• c: 6.0571 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No