Information card for entry 4026595

Structure parameters

• Formula: C23 H21 Br N O3 P S
• Calculated formula: C23 H21 Br N O3 P S
• SMILES: Brc1ccc2O[C@H]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)C(=O)OCC
• Title of publication: Domino Reaction for the Chemo- and Stereoselective Synthesis of trans-2,3-Dihydrobenzofurans from N-Thiophosphinyl Imines and Sulfur Ylides
• Authors of publication: Peizhong Xie; Liye Wang; Lihua Yang; Erqing Li; Jianze, Ma; You Huang; Ruyu Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7699 - 7705
• a: 9.184 ± 0.0012 Å
• b: 9.445 ± 0.0013 Å
• c: 26.482 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2297.1 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No