Information card for entry 4132251

Structure parameters

• Formula: C18 H15 Br I P S
• Calculated formula: C18 H15 Br I P S
• SMILES: [I](Br)[S]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Enantioselective Halo-oxy- and Halo-azacyclizations Induced by Chiral Amidophosphate Catalysts and Halo-Lewis Acids.
• Authors of publication: Lu, Yanhui; Nakatsuji, Hidefumi; Okumura, Yukimasa; Yao, Lu; Ishihara, Kazuaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6039 - 6043
• a: 12.371 ± 0.003 Å
• b: 9.374 ± 0.002 Å
• c: 15.26 ± 0.004 Å
• α: 90°
• β: 95.279 ± 0.005°
• γ: 90°
• Cell volume: 1762.1 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No