Information card for entry 2311118

Structure parameters

• Chemical name: 9-(3-Bromo-5-chloro-2-hydroxyphenyl)-10-(2-hydroxyethyl)-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione
• Formula: C21 H21 Br Cl N O4
• Calculated formula: C21 H21 Br Cl N O4
• SMILES: Brc1c(O)c(C2C3=C(N(C4=C2C(=O)CCC4)CCO)CCCC3=O)cc(Cl)c1
• Title of publication: 9-(3-Bromo-5-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-eth-yl)-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione.
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Horton, Peter N.; Abdelhamid, Antar A.; Remaily, Mahmoud A A El
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 1
• Pages of publication: o85 - 6
• a: 8.81 ± 0.002 Å
• b: 13.809 ± 0.003 Å
• c: 15.797 ± 0.004 Å
• α: 90°
• β: 100.026 ± 0.004°
• γ: 90°
• Cell volume: 1892.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No