Information card for entry 1505817

Structure parameters

• Formula: C18 H24 N2 O5 S
• Calculated formula: C18 H24 N2 O5 S
• SMILES: S(=O)(=O)(N1C[C@]2([C@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1.S(=O)(=O)(N1C[C@@]2([C@@H](CC1)CC(=O)OCC)C(=O)NCC2)c1ccccc1
• Title of publication: Stereoselective furan-iminium cation cyclization in the construction of the core structure of manzamine A.
• Authors of publication: Tokumaru, Kazuyuki; Arai, Shigeru; Nishida, Atsushi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 27 - 30
• a: 19.286 ± 0.002 Å
• b: 8.198 ± 0.002 Å
• c: 12.114 ± 0.002 Å
• α: 90°
• β: 98.967 ± 0.01°
• γ: 90°
• Cell volume: 1891.9 ± 0.6 ų
• Cell temperature: 298.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.706
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No