Information card for entry 7150952

Structure parameters

• Formula: C22 H22 N2 O4 S
• Calculated formula: C22 H22 N2 O4 S
• SMILES: S=C1N(CC[C@@H]1[C@H](C=C)COC(=O)c1ccc(N(=O)=O)cc1)Cc1ccccc1.S=C1N(CC[C@H]1[C@@H](C=C)COC(=O)c1ccc(N(=O)=O)cc1)Cc1ccccc1
• Title of publication: Concise synthesis of bicyclic aminals and their evaluation as precursors to the sarain core
• Authors of publication: Price Mortimer, Anne J.; Pang, Pui Shan; Aliev, Abil E.; Tocher, Derek A.; Porter, Michael J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2941 - 2951
• a: 6.6493 ± 0.0013 Å
• b: 10.852 ± 0.002 Å
• c: 14.037 ± 0.003 Å
• α: 87.214 ± 0.003°
• β: 85.458 ± 0.003°
• γ: 75.19 ± 0.003°
• Cell volume: 975.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No