Information card for entry 2004706

Structure parameters

• Chemical name: (S)-1-acetoxymethyl-2-acetyl-1-methyl- 1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
• Formula: C17 H23 N O5
• Calculated formula: C17 H23 N O5
• SMILES: O(C[C@]1(N(CCc2cc(OC)c(OC)cc12)C(=O)C)C)C(=O)C
• Title of publication: (<i>S</i>)-1-Acetoxymethyl-2-acetyl-1,2,3,4-tetrahydro-6,7-dimethoxy-1-methylisoquinoline
• Authors of publication: Maurin, J. K.; Czarnocki, Z.; Paluchowska, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 953 - 955
• a: 8.006 ± 0.001 Å
• b: 12.097 ± 0.002 Å
• c: 8.794 ± 0.001 Å
• α: 90°
• β: 101.12 ± 0.01°
• γ: 90°
• Cell volume: 835.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0967
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No