Information card for entry 1543008

Structure parameters

• Formula: C24 H21 Br O2 S
• Calculated formula: C24 H21 Br O2 S
• SMILES: Br/C=C/1C[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)c2ccccc12.Br/C=C/1C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)c2ccccc12
• 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: 9.812 ± 0.0004 Å
• b: 10.5329 ± 0.0005 Å
• c: 11.5586 ± 0.0006 Å
• α: 97.807 ± 0.002°
• β: 101.735 ± 0.002°
• γ: 116.313 ± 0.002°
• Cell volume: 1013.06 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No