Information card for entry 4087993

Structure parameters

• Formula: C29 H24 Br O2 P
• Calculated formula: C29 H24 Br O2 P
• SMILES: Brc1ccc(cc1)C(=O)C[C@@H](/C=C/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: Asymmetric 1,4-Conjugate Addition of Diarylphosphines to α,β,γ,δ-Unsaturated Ketones Catalyzed by Transition-Metal Pincer Complexes
• Authors of publication: Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5196
• a: 5.6283 ± 0.0003 Å
• b: 17.6395 ± 0.0011 Å
• c: 23.9438 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2377.1 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No