Information card for entry 1505322

Structure parameters

• Formula: C15 H18 B P
• Calculated formula: C15 H18 B P
• SMILES: [P@]1(c2ccccc2C[C@H]1C)([BH3])c1ccccc1
• Title of publication: Enantioselective synthesis of P-stereogenic benzophospholanes via palladium-catalyzed intramolecular cyclization.
• Authors of publication: Brunker, Tim J.; Anderson, Brian J.; Blank, Natalia F.; Glueck, David S.; Rheingold, Arnold L.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1109 - 1112
• a: 9.4071 ± 0.0012 Å
• b: 11.3293 ± 0.0016 Å
• c: 12.9898 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.4 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No