Information card for entry 7150933

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O=C(OC)N1[C@H](C=Cc2ccccc12)[C@H](C(=O)O)CCC.O=C(OC)N1[C@@H](C=Cc2ccccc12)[C@@H](C(=O)O)CCC
• Title of publication: Synthesis of azoxabicyclo[3.3.1]nonanones based on diastereoselective reactions of 1,1-bis(trimethylsilyloxy)ketene acetals with isoquinolines and quinolines
• Authors of publication: Schmidt, Andreas; Michalik, Dirk; Rotzoll, Sven; Ullah, Ehsan; Fischer, Christine; Reinke, Helmut; Görls, Helmar; Langer, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2804 - 2814
• a: 5.1502 ± 0.0003 Å
• b: 11.2491 ± 0.0009 Å
• c: 26.05 ± 0.002 Å
• α: 90°
• β: 90.408 ± 0.005°
• γ: 90°
• Cell volume: 1509.17 ± 0.19 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No