Information card for entry 2203449

Structure parameters

• Formula: C17 H15 Br O4
• Calculated formula: C17 H15 Br O4
• SMILES: O1C(OCC(C1)OC(=O)c1ccc(Br)cc1)c1ccccc1
• Title of publication: <i>trans</i>-5-(4-Bromobenzoyloxy)-2-phenyl-1,3-dioxane
• Authors of publication: Mocerino, Mauro; Skelton, Brian W.; Stick, Robert V.; White, Allan H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o664 - o665
• a: 8.117 ± 0.004 Å
• b: 9.977 ± 0.007 Å
• c: 10.737 ± 0.006 Å
• α: 113.47 ± 0.04°
• β: 90.49 ± 0.04°
• γ: 93.98 ± 0.05°
• Cell volume: 795 ± 0.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections: 1.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes