Information card for entry 7040031

Structure parameters

• Formula: C26 H22 N O2 P S
• Calculated formula: C26 H22 N O2 P S
• SMILES: c1ccccc1C(=O)C[C@H](c1ccn(cc1)=O)P(c1ccccc1)(c1ccccc1)=S
• Title of publication: Mechanistic insights into the role of PC- and PCP-type palladium catalysts in asymmetric hydrophosphination of activated alkenes incorporating potential coordinating heteroatoms.
• Authors of publication: Yang, Xiang-Yuan; Jia, Yu-Xiang; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13449 - 13455
• a: 11.5111 ± 0.0008 Å
• b: 17.2089 ± 0.0008 Å
• c: 22.8522 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4526.9 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.1557
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No