Information card for entry 7154147

Structure parameters

• Formula: C23 H34 Br Cl2 N O6 S
• Calculated formula: C23 H34 Br Cl2 N O6 S
• SMILES: Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@@]3([C@H](c2c1)CC(=C[C@@H]3O)OC)CO.C(Cl)Cl.Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@]3([C@@H](c2c1)CC(=C[C@H]3O)OC)CO.C(Cl)Cl
• Title of publication: Chiral recognition with a benzofuran receptor that mimics an oxyanion hole.
• Authors of publication: Fuentes de Arriba, Angel L.; Herrero, Angel Gómez; Rubio, Omayra H.; Monleón, Laura M; Simón Rubio, Luis; Alcázar, Victoria; Sanz, Francisca; Morán, Joaquín R
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 493 - 501
• a: 9.7902 ± 0.0006 Å
• b: 11.9074 ± 0.0007 Å
• c: 13.2668 ± 0.0007 Å
• α: 77.203 ± 0.004°
• β: 73.176 ± 0.004°
• γ: 71.42 ± 0.004°
• Cell volume: 1388.92 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No