Information card for entry 4027284

Structure parameters

• Formula: C19 H16 Br O P
• Calculated formula: C19 H16 Br O P
• SMILES: c1(ccccc1)P(c1ccccc1Br)c1ccccc1OC
• Title of publication: Stereoselective Synthesis of o-Bromo (or Iodo)aryl P-Chirogenic Phosphines Based on Aryne Chemistry
• Authors of publication: Jérôme Bayardon; Hugo Laureano; Vincent Diemer; Mathieu Dutartre; Utpal Das; Yoann Rousselin; Jean-Christophe Henry; Françoise Colobert; Frédéric R. Leroux; Sylvain Jugé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5759 - 5769
• a: 7.7546 ± 0.0003 Å
• b: 7.9132 ± 0.0003 Å
• c: 13.8306 ± 0.0005 Å
• α: 90°
• β: 94.355 ± 0.002°
• γ: 90°
• Cell volume: 846.25 ± 0.06 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No