Information card for entry 7155832

Structure parameters

• Formula: C21 H20 Br N0 O3 P
• Calculated formula: C21 H20 Br O3 P
• SMILES: Br[C@H]1C[C@H]([P@](=O)(OC)O[C@@H]1c1cccc2c1cccc2)c1ccccc1.Br[C@@H]1C[C@@H]([P@@](=O)(OC)O[C@H]1c1cccc2c1cccc2)c1ccccc1
• Title of publication: Synthesis of phostones via DABCO-catalyzed bromocyclization of alkenylphosphonic acid monoesters
• Authors of publication: Wang, Hai-Yang; Huang, Liye; Cao, Xiaohui; Liang, Dacheng; Peng, Ai-Yun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.49 ± 0.0002 Å
• b: 19.9165 ± 0.0006 Å
• c: 18.1684 ± 0.0008 Å
• α: 90°
• β: 94.993 ± 0.004°
• γ: 90°
• Cell volume: 1979.02 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No