Information card for entry 2017241

Structure parameters

• Chemical name: 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine
• Formula: C10 H11 Br O3
• Calculated formula: C10 H11 Br O3
• SMILES: BrCCOc1c2c(ccc1)OCCO2
• Title of publication: Weak intermolecular interactions in isomorphous 5-(2-chloroethoxy)-2,3-dihydro-1,4-benzodioxine and 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine: bonding or nonbonding interactions
• Authors of publication: Kruszynski, Rafal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o396 - o399
• a: 5.0911 ± 0.0008 Å
• b: 25.4143 ± 0.0018 Å
• c: 8.0469 ± 0.0005 Å
• α: 90°
• β: 104.69 ± 0.009°
• γ: 90°
• Cell volume: 1007.13 ± 0.19 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes