Information card for entry 2210924

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5,7-dimethyl[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
• Formula: C14 H12 Br Cl N2 O5
• Calculated formula: C14 H12 Br Cl N2 O5
• SMILES: [n+]12cc(oc1nc(C)cc2C)c1ccc(Br)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-(4-Bromophenyl)-5,7-dimethyl[1,3]oxazolo[3,2-<i>a</i>]pyrimidin-4-ium perchlorate
• 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: 11
• Pages of publication: o4809 - o4811
• a: 15.742 ± 0.004 Å
• b: 13.292 ± 0.004 Å
• c: 7.718 ± 0.003 Å
• α: 90°
• β: 91.14 ± 0.02°
• γ: 90°
• Cell volume: 1614.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes