Information card for entry 2230568

Structure parameters

• Chemical name: 2-[(<i>E</i>)-2-(Benzylideneamino)ethyl]-3',6'- bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C37 H40 N4 O2
• Calculated formula: C37 H40 N4 O2
• SMILES: CCN(c1ccc2c(c1)Oc1c(C32N(CC/N=C/c2ccccc2)C(=O)c2c3cccc2)ccc(c1)N(CC)CC)CC
• Title of publication: 2-[(<i>E</i>)-2-(Benzylideneamino)ethyl]-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Wei, Zhen; Zheng, Xujun; Bai, Junjun; Zhai, Xiaohong; Song, Lili
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1733
• a: 9.842 ± 0.002 Å
• b: 13.151 ± 0.003 Å
• c: 13.552 ± 0.003 Å
• α: 74.43 ± 0.03°
• β: 81.92 ± 0.03°
• γ: 69.12 ± 0.03°
• Cell volume: 1576.8 ± 0.7 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: 0.079
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes