Information card for entry 1503172

Structure parameters

• Formula: C31 H27 Br N O3 P S
• Calculated formula: C31 H27 Br N O3 P S
• SMILES: Brc1ccc2O[C@@]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)(c1ccccc1)C(=C)C(=O)OCC
• Title of publication: Phosphine-catalyzed domino reaction: highly stereoselective synthesis of trans-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allylic carbonates.
• Authors of publication: Xie, Peizhong; Huang, You; Chen, Ruyu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3768 - 3771
• a: 10.26 ± 0.001 Å
• b: 8.486 ± 0.001 Å
• c: 30.754 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2677.6 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No