Information card for entry 7224824

Structure parameters

• Formula: C15 H9 Br O2
• Calculated formula: C15 H9 Br O2
• SMILES: Brc1ccc(c2cc3ccccc3oc2=O)cc1
• Title of publication: KMnO4/AcOH-mediated C3-selective direct arylation of coumarins with arylboronic acids
• Authors of publication: Yuan, Jinwei; Yang, Liangru; Yin, Qiuyue; Mao, Pu; Qu, Ling-Bo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.1904 ± 0.0013 Å
• b: 3.9703 ± 0.0003 Å
• c: 25.5341 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.84 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No