Information card for entry 2218196

Structure parameters

• Chemical name: 2,10-Dibromo-6-isobutyl-6-methyldibenzo[d,f][1,3]dioxepine
• Formula: C18 H18 Br2 O2
• Calculated formula: C18 H18 Br2 O2
• SMILES: Brc1ccc2c(c1)c1c(ccc(Br)c1)OC(C)(CC(C)C)O2
• Title of publication: 2,10-Dibromo-6-isobutyl-6-methyldibenzo[<i>d</i>,<i>f</i>][1,3]dioxepine
• Authors of publication: Zhang, Hai-Quan; Bao-Li; Yang, Guang-Di; Ma, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o925
• a: 8.3372 ± 0.0009 Å
• b: 19.362 ± 0.002 Å
• c: 10.8066 ± 0.0016 Å
• α: 90°
• β: 100.803 ± 0.005°
• γ: 90°
• Cell volume: 1713.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes