Information card for entry 2210770

Structure parameters

• Chemical name: 5-(2-Bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• Formula: C9 H8 Br N3 O2
• Calculated formula: C9 H8 Br N3 O2
• SMILES: Brc1c(c2oc(nn2)N)cc(cc1)OC
• Title of publication: 5-(2-Bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• Authors of publication: Yathirajan, H. S.; Bindya, S.; Ashalatha, B. V.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4442 - o4443
• a: 18.1501 ± 0.0019 Å
• b: 10.3513 ± 0.0007 Å
• c: 11.0955 ± 0.001 Å
• α: 90°
• β: 95.298 ± 0.008°
• γ: 90°
• Cell volume: 2075.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes