Information card for entry 2222534

Structure parameters

• Chemical name: 3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{[2-[(<i>E</i>)-3,4- methylenedioxybenzylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C36 H36 N4 O4
• Calculated formula: C36 H36 N4 O4
• SMILES: CCNc1c(cc2c(c1)Oc1c(C32c2ccccc2C(=O)N3CC/N=C/c2ccc3c(c2)OCO3)cc(c(c1)NCC)C)C
• Title of publication: 3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{[2-[(<i>E</i>)-3,4-methylenedioxybenzylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Xu, Zhi-Hong; Wang, Hong-Sheng; Tao, Lian-Ting; Wang, Hong-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1876
• a: 9.561 ± 0.004 Å
• b: 12.262 ± 0.005 Å
• c: 13.005 ± 0.006 Å
• α: 93.623 ± 0.008°
• β: 92.078 ± 0.008°
• γ: 92.827 ± 0.007°
• Cell volume: 1518.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes