Information card for entry 2212696

Structure parameters

• Chemical name: thyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
• Formula: C13 H15 Br O3
• Calculated formula: C13 H15 Br O3
• SMILES: CCOC(=O)CCc1cc(Br)c2c(c1)CCO2
• Title of publication: Ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
• Authors of publication: Wei Wang; Chang-Qing Wang; Xiu-Jie Liu; Song-Qing Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1178 - o1179
• a: 16.779 ± 0.004 Å
• b: 7.2732 ± 0.0014 Å
• c: 10.636 ± 0.002 Å
• α: 90°
• β: 104.952 ± 0.004°
• γ: 90°
• Cell volume: 1254 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes