Information card for entry 7036354

Structure parameters

• Formula: C16 H18 N O P S
• Calculated formula: C16 H18 N O P S
• SMILES: s1c(n2c3ccccc3cc2)ccc1P(=O)C(C)(C)C
• Title of publication: Developing five-membered heterocycle substituted phosphinous acids as ligands for palladium-catalyzed Suzuki-Miyaura and Catellani reactions.
• Authors of publication: Chang, Ting-Wei; Ho, Pei-Yun; Mao, Kuo-Chung; Hong, Fung-E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17129 - 17142
• a: 10.4802 ± 0.0006 Å
• b: 14.7316 ± 0.0008 Å
• c: 10.1363 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564.94 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No