Information card for entry 2238215

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-1-butyl-5-[1-(2-chloro-6-methylphenyl)-1<i>H</i>-tetrazol-5-yl]imidazolidine-2,4-dione
• Formula: C21 H20 Br Cl N6 O2
• Calculated formula: C21 H20 Br Cl N6 O2
• SMILES: CCCCN1C(=O)N(C(=O)C1c1nnnn1c1c(C)cccc1Cl)c1ccc(cc1)Br
• Title of publication: 3-(4-Bromophenyl)-1-butyl-5-[1-(2-chloro-6-methylphenyl)-1<i>H</i>-tetrazol-5-yl]imidazolidine-2,4-dione
• Authors of publication: Hall, Gabriel B.; Medda, Federico; Roberts, Sue A.; Hulme, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1102 - o1103
• a: 27.9412 ± 0.0009 Å
• b: 8.8675 ± 0.0003 Å
• c: 19.6581 ± 0.0006 Å
• α: 90°
• β: 112.5 ± 0.001°
• γ: 90°
• Cell volume: 4499.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes