Information card for entry 1555892

Structure parameters

• Formula: C31 H31 F3 N O3 P S2
• Calculated formula: C31 H31 F3 N O3 P S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S1[P@+](N(CC)CC)(c2c([C@@]1(Cc1ccccc1)c1ccccc1)cccc2)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S1[P@@+](N(CC)CC)(c2c([C@]1(Cc1ccccc1)c1ccccc1)cccc2)c1ccccc1
• Title of publication: Regioselective Synthesis of Benzo[b]phosphole Derivatives via Direct ortho-Alkenylation and Cyclization of Arylthiophosphinamides.
• Authors of publication: Unoh, Yuto; Yokoyama, Yuki; Satoh, Tetsuya; Hirano, Koji; Miura, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5436 - 5439
• a: 19.87 ± 0.03 Å
• b: 16.3 ± 0.02 Å
• c: 8.985 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910 ± 7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No