Information card for entry 7112664

Structure parameters

• Formula: C17 H12 Br I O2
• Calculated formula: C17 H12 Br I O2
• SMILES: Ic1c(oc(c2ccccc2)c1Br)c1ccc(OC)cc1
• Title of publication: Facile synthesis of 3,4-dihalofurans via electrophilic iodocyclization
• Authors of publication: Yang, Fan; Jin, Tienan; Bao, Ming; Yamamoto, Yoshinori
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 15
• Pages of publication: 4541 - 4543
• a: 5.4654 ± 0.0015 Å
• b: 10.929 ± 0.003 Å
• c: 25.79 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1540.5 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7106224
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No