Information card for entry 2234503

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3- methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one ethanol monosolvate
• Formula: C40 H48 N4 O5
• Calculated formula: C40 H48 N4 O5
• SMILES: O1c2cc(N(CC)CC)ccc2C2(N(C(=O)c3c2cccc3)CC/N=C/c2ccc(O)c(OC)c2)c2ccc(N(CC)CC)cc12.OCC
• Title of publication: 3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3-methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one ethanol monosolvate
• Authors of publication: Wei, Zhen; Guo, Jinlong; Zheng, Xujun; Chen, Shunwei; Wan, Qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1479
• a: 16.674 ± 0.004 Å
• b: 12.197 ± 0.003 Å
• c: 17.936 ± 0.004 Å
• α: 90°
• β: 96.445 ± 0.004°
• γ: 90°
• Cell volume: 3624.6 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes