Information card for entry 4026567

Structure parameters

• Formula: C45 H40 Cl0 Cu0 N4 O13 S2
• Calculated formula: C45 H34 N4 O12 S2
• SMILES: S(=O)(=O)(N[C@H]1[C@H](c2ccc(cc2)C)c2c(OC1)cccc2)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N[C@@H]1[C@H](c2c(OC1)cccc2)c1ccc(cc1)C)c1ccc(cc1)N(=O)=O.O.OC
• Title of publication: Catalytic Enantioselective Aziridoarylation of Aryl Cinnamyl Ethers toward Synthesis of trans-3-Amino-4-arylchromans
• Authors of publication: Saumen Hajra; Debarshi Sinha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7334 - 7340
• a: 11.534 ± 0.005 Å
• b: 14.383 ± 0.005 Å
• c: 15.388 ± 0.005 Å
• α: 103.451 ± 0.005°
• β: 104.397 ± 0.005°
• γ: 90.407 ± 0.005°
• Cell volume: 2399.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.258
• Weighted residual factors for all reflections included in the refinement: 0.3039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No