Information card for entry 2019346

Structure parameters

• Formula: C22 H39 N O6 S
• Calculated formula: C22 H39 N O6 S
• SMILES: CCOC1(OCC)C[C@H]([C@H]2[C@]1(C)C(=O)CCC2)S(=O)(=O)N1CCC[C@H]1C(OC)(C)C
• Title of publication: Absolute Configuration of N,N-{(1S)-1-[(1-Methoxy-1-methyl)ethyl]tetramethylene}(1R,6R,7R)-9,9-diethoxy-1-methyl-2-oxo-bicyclo[4.3.0]nonane-7-sulfonamide
• Authors of publication: Tinant, B.; Declercq, J. P.; Huart, C.
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 678
• a: 7.636 ± 0.001 Å
• b: 8.911 ± 0.001 Å
• c: 34.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2374.4 ± 0.5 ų
• Cell temperature: 291 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 0.59
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No