Information card for entry 1542632

Structure parameters

• Formula: C19 H15 Br O4
• Calculated formula: C19 H15 Br O4
• SMILES: Brc1ccc(cc1)C(=O)C[C@H]1[C@@H]2[C@H](OC1=O)Oc1c(C2)cccc1
• Title of publication: Substrate-Controlled, One-Pot Synthesis: Access to Chiral Chroman-2-one and Polycyclic Derivatives.
• Authors of publication: Sun, Xue-Li; Chen, Ying-Han; Zhu, Dan-Yang; Zhang, Yan; Liu, Yan-Kai
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 864 - 867
• a: 10.8044 ± 0.0014 Å
• b: 6.7767 ± 0.0008 Å
• c: 12.3031 ± 0.0014 Å
• α: 90°
• β: 113.354 ± 0.015°
• γ: 90°
• Cell volume: 827 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No