Information card for entry 1543004

Structure parameters

• Formula: C25 H23 Br O2 S
• Calculated formula: C25 H23 Br O2 S
• SMILES: Br/C=C1/c2ccccc2[C@@H]([C@H](C1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C.Br/C=C1/c2ccccc2[C@H]([C@@H](C1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Synthesis of 1-Aryltetralins and 1-Arylnaphthalenes via (4 + 2) Annulation of β-Ketosulfones with Styryl Bromides.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1682 - 1685
• a: 16.3404 ± 0.0007 Å
• b: 12.2597 ± 0.0006 Å
• c: 11.1997 ± 0.0005 Å
• α: 90°
• β: 106.631 ± 0.002°
• γ: 90°
• Cell volume: 2149.76 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No