Information card for entry 4031759

Structure parameters

• Formula: C29 H24 N O3 P S
• Calculated formula: C29 H24 N O3 P S
• SMILES: P(=S)(c1c2c(n(c1c1ccccc1)C(=O)OC)ccc(OC)c2)(c1ccccc1)c1ccccc1
• Title of publication: Rhodium(III)-Catalyzed C-H Activation and Annulation with 1-Alkynylphosphine Sulfides: A Mild and Regioselective Access for the Synthesis of Bulky Phosphine Ligands.
• Authors of publication: Li, Bin; Yang, Jie; Xu, Hong; Song, Haibin; Wang, Baiquan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12397 - 12409
• a: 9.0734 ± 0.0012 Å
• b: 18.171 ± 0.003 Å
• c: 15.045 ± 0.002 Å
• α: 90°
• β: 90.571 ± 0.003°
• γ: 90°
• Cell volume: 2480.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No