Information card for entry 2230190

Structure parameters

• Chemical name: 9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxypropyl)-3,3,6,6-tetramethyl- 1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
• Formula: C26 H32 Br N O4
• Calculated formula: C26 H32 Br N O4
• SMILES: C[C@H](CN1C2=C(C(=O)CC(C2)(C)C)[C@H](C2=C1CC(C)(C)CC2=O)c1cc(Br)ccc1O)O.C[C@@H](CN1C2=C(C(=O)CC(C2)(C)C)[C@@H](C2=C1CC(C)(C)CC2=O)c1cc(Br)ccc1O)O
• Title of publication: 9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxypropyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
• Authors of publication: Khalilov, Ali N.; Abdelhamid, Antar A.; Gurbanov, Atash V.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1146
• a: 10.6685 ± 0.0004 Å
• b: 16.819 ± 0.0005 Å
• c: 14.126 ± 0.0005 Å
• α: 90°
• β: 106.303 ± 0.003°
• γ: 90°
• Cell volume: 2432.76 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes