Information card for entry 1506241

Structure parameters

• Formula: C25 H28 Cl2 N2 O8 S
• Calculated formula: C25 H28 Cl2 N2 O8 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N[C@@H]([C@](C#C)(C)Oc1cc(ccc1OC)C=O)C(=O)NCC(=O)OC.C(Cl)Cl
• Title of publication: Trisubstituted aziridine ring-opening by phenol derivatives: stereo- and regioselective formation of chiral tertiary alkyl-aryl ethers.
• Authors of publication: Li, Pixu; Forbeck, Erin M.; Evans, Cory D.; Joullié, Madeleine M
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5105 - 5107
• a: 12.29 ± 0.03 Å
• b: 9.62 ± 0.02 Å
• c: 12.49 ± 0.03 Å
• α: 90°
• β: 100.76 ± 0.03°
• γ: 90°
• Cell volume: 1451 ± 6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No