Information card for entry 7204193

Structure parameters

• Formula: C18 H21 B Br N O P
• Calculated formula: C18 H21 B Br N O P
• SMILES: Brc1c(CN2[P@@+](OC[C@@H]2C(C)C)([BH3])c2ccccc2)cccc1
• Title of publication: Synthesis of dihydrobenzazaphosphole ligands via an intramolecular cyclisation reaction
• Authors of publication: Leung, Wilson; Cosway, Sarah; Jones, Raymond H. V.; McCann, Hannah; Wills, Martin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2588
• a: 27.0233 ± 0.0002 Å
• b: 14.3417 ± 0.0003 Å
• c: 20.1259 ± 0.0004 Å
• α: 90°
• β: 96.751 ± 0.001°
• γ: 90°
• Cell volume: 7745.9 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.0954
• Goodness-of-fit parameter for all reflections: 0.947
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No