Information card for entry 7036350

Structure parameters

• Formula: C12 H15 O P S
• Calculated formula: C12 H15 O P S
• SMILES: [P@@H](=O)(c1sc2c(c1)cccc2)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: 9.2832 ± 0.0002 Å
• b: 11.2563 ± 0.0002 Å
• c: 11.6948 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.04 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No