Information card for entry 2231735

Structure parameters

• Chemical name: 4-Benzyloxy-2-bromo-1-methoxybenzene
• Formula: C14 H13 Br O2
• Calculated formula: C14 H13 Br O2
• SMILES: COc1ccc(cc1Br)OCc1ccccc1
• Title of publication: 4-Benzyloxy-2-bromo-1-methoxybenzene
• Authors of publication: Huang, Xing; Ren, Li-Hong; Yin, Rong-Hua; Gao, Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2330
• a: 6.1415 ± 0.0007 Å
• b: 8.2635 ± 0.0007 Å
• c: 25.287 ± 0.002 Å
• α: 90°
• β: 94.401 ± 0.01°
• γ: 90°
• Cell volume: 1279.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.08
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes