Information card for entry 7107165

Structure parameters

• Formula: C14 H13 Br O3
• Calculated formula: C14 H13 Br O3
• SMILES: Brc1cc2CC3=C(CCCC3=O)Oc2c(c1)OC
• Title of publication: An unusual Me3SiI-promoted [4+2] annulation and reduction: an efficient approach to construct 4H-benzopyrans
• Authors of publication: Feijun Wang; Mingliang Qu; Feng Chen; Li Li; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 437
• a: 9.081 ± 0.004 Å
• b: 20.421 ± 0.009 Å
• c: 6.813 ± 0.003 Å
• α: 90°
• β: 92.902 ± 0.008°
• γ: 90°
• Cell volume: 1261.8 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No