Information card for entry 4032161

Structure parameters

• Formula: C15 H13 Br O3
• Calculated formula: C15 H13 Br O3
• SMILES: Brc1c2c(=O)oc3c(c2ccc1)C(=O)CC(C3)(C)C
• Title of publication: Synthesis of Isocoumarins from Cyclic 2-Diazo-1,3-diketones and Benzoic Acids via Rh(III)-Catalyzed C-H Activation and Esterification.
• Authors of publication: Yang, Cheng; He, Xinwei; Zhang, Lanlan; Han, Guang; Zuo, Youpeng; Shang, Yongjia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2081 - 2088
• a: 7.493 ± 0.0007 Å
• b: 23.948 ± 0.002 Å
• c: 7.4662 ± 0.0007 Å
• α: 90°
• β: 91.094 ± 0.001°
• γ: 90°
• Cell volume: 1339.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No