Information card for entry 2202263

Structure parameters

• Common name: 8-Oxotetrahydrothalifendine
• Chemical name: 10-Hydroxy-9-methoxy-5,6,13,13a-tetrahydro-[1,3]dioxolo[4,5-g] isoquino[3,2-a]isoquinolin-8-one
• Formula: C19 H17 N O5
• Calculated formula: C19 H17 N O5
• SMILES: c1c2c(cc3CCN4C(=O)c5c(c(ccc5C[C@H]4c13)O)OC)OCO2
• Title of publication: 10-Hydroxy-9-methoxy-5,6,13,13a-tetrahydro[1,3]dioxolo[4,5-<i>g</i>]isoquino[3,2-<i>a</i>]isoquinolin-8-one
• Authors of publication: Aree, Thammarat; Singhana, Burapol; Pakawatchai, Chaveng; Chavasiri, Warinthorn; Kokpol, Udom
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o919 - o921
• a: 8.0217 ± 0.0007 Å
• b: 13.5313 ± 0.0012 Å
• c: 14.2383 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1545.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes