Information card for entry 7154223

Structure parameters

• Formula: C17 H16 Br O P
• Calculated formula: C17 H16 Br O P
• SMILES: BrC1=CC(c2c([P]1(=O)c1ccccc1)cccc2)(C)C
• Title of publication: Acid-promoted transformations of 1-(diphenylphosphoryl)allenes: synthesis of novel 1,4-dihydrophosphinoline 1-oxides.
• Authors of publication: Bogachenkov, Alexander S.; Dogadina, Albina V.; Boyarskiy, Vadim P.; Vasilyev, Aleksander V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1333 - 1338
• a: 20.4116 ± 0.0008 Å
• b: 10.1465 ± 0.0004 Å
• c: 15.7185 ± 0.0008 Å
• α: 90°
• β: 108.406 ± 0.005°
• γ: 90°
• Cell volume: 3088.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No