Information card for entry 2209807

Structure parameters

• Chemical name: 5-Hydroxy-3,3,6,6-tetramethyl-9-propyl-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione monohydrate
• Formula: C20 H31 N O4
• Calculated formula: C20 H31 N O4
• SMILES: ON1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)CCC.O
• Title of publication: 5-Hydroxy-3,3,6,6-tetramethyl-9-propyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione monohydrate
• Authors of publication: Xiang Zou; Shu-Jiang Tu; Fang Fang; Yan Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3510 - o3511
• a: 9.355 ± 0.001 Å
• b: 13.046 ± 0.003 Å
• c: 16.033 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1956.8 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes