Information card for entry 2201898

Structure parameters

• Chemical name: 3,3,6,6-Tetramethyl-9-(4-pyridyl)-3,4,6,7,9,10-hexahydro- 1,8(2H,5H)-acridinedione monohydrate
• Formula: C22 H28 N2 O3
• Calculated formula: C22 H28 N2 O3
• SMILES: O=C1C2=C(CC(C1)(C)C)NC1=C(C(=O)CC(C1)(C)C)C2c1ccncc1.O
• Title of publication: 3,3,6,6-Tetramethyl-9-(4-pyridyl)-3,4,6,7,9,10-hexahydro-1,8(2<i>H</i>,5<i>H</i>)-acridinedione monohydrate
• Authors of publication: P. G. Aravindan; M. Yogavel; D. Velmurugan; P. Murugan; S. Shanmuga Sundara Raj; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o659 - o661
• a: 9.1333 ± 0.0005 Å
• b: 9.8999 ± 0.0005 Å
• c: 12.0435 ± 0.0007 Å
• α: 74.876 ± 0.001°
• β: 81.705 ± 0.001°
• γ: 73.137 ± 0.001°
• Cell volume: 1003.26 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes