Information card for entry 1503048

Structure parameters

• Formula: C29 H18 Br2 O2
• Calculated formula: C29 H18 Br2 O2
• SMILES: c1(ccccc1c1c(C(=O)c2ccccc2)c(c2ccccc2)oc1c1ccc(cc1)Br)Br
• Title of publication: Preparation of tetrasubstituted furans via intramolecular Wittig reactions with phosphorus ylides as intermediates.
• Authors of publication: Kao, Tzu-Ting; Syu, Siang-en; Jhang, Yi-Wun; Lin, Wenwei
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3066 - 3069
• a: 9.8049 ± 0.0008 Å
• b: 11.3545 ± 0.0009 Å
• c: 12.1899 ± 0.001 Å
• α: 105.88 ± 0.004°
• β: 93.794 ± 0.004°
• γ: 100.857 ± 0.004°
• Cell volume: 1271.95 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.677
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No