Information card for entry 1503730

Structure parameters

• Formula: C25 H23 Br N O3 P S
• Calculated formula: C25 H23 Br N O3 P S
• SMILES: Brc1ccc2O[C@H]([C@@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)/C=C/C(=O)OCC.Brc1ccc2O[C@@H]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)/C=C/C(=O)OCC
• Title of publication: Bifunctional phosphine-catalyzed domino reaction: highly stereoselective synthesis of cis-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allenes.
• Authors of publication: Meng, Xiangtai; Huang, You; Chen, Ruyu
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 137 - 140
• a: 9.291 ± 0.003 Å
• b: 23.68 ± 0.007 Å
• c: 11.16 ± 0.004 Å
• α: 90°
• β: 106.733 ± 0.004°
• γ: 90°
• Cell volume: 2351.4 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No