Information card for entry 2008034

Structure parameters

• Common name: (-)-Tetrahydropalmatine Monohydrate
• Formula: C21 H27 N O5
• Calculated formula: C21 H27 N O5
• SMILES: c1c2CCN3Cc4c(c(ccc4C[C@H]3c2cc(c1OC)OC)OC)OC.O
• Title of publication: ({-})-Tetrahydropalmatine Monohydrate
• Authors of publication: Luger, Peter; Weber, Manuela; Dung, Nguyen Xuan; Moi, La Dinh; Khoi, Ta Thi; Phuong, Doan Lan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1977 - 1980
• a: 22.322 ± 0.005 Å
• b: 11.801 ± 0.003 Å
• c: 7.425 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1955.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 1.166
• Goodness-of-fit parameter for significantly intense reflections: 1.236
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No