Information card for entry 7006653

Structure parameters

• Formula: C27 H41 Cu N3 O8 S
• Calculated formula: C27 H41 Cu N3 O8 S
• SMILES: C12C(C3=[N]([C@H](CO3)C(C)C)[Cu](OC(=O)C)([N]=1[C@H](CO2)C(C)C)OC(=O)C)(C)CCNS(=O)(=O)c1ccc(cc1)C
• Title of publication: Bisoxazolines with one and two sidearms: stereodirecting ligands for copper-catalysed asymmetric allylic oxidations of alkenes.
• Authors of publication: Seitz, Markus; Capacchione, Carmine; Bellemin-Laponnaz, Stéphane; Wadepohl, Hubert; Ward, Benjamin D.; Gade, Lutz H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 193 - 202
• a: 9.3203 ± 0.0006 Å
• b: 10.7524 ± 0.0008 Å
• c: 16.0394 ± 0.0011 Å
• α: 90°
• β: 104.198 ± 0.002°
• γ: 90°
• Cell volume: 1558.3 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0717
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No