Information card for entry 2234872

Structure parameters

• Chemical name: 3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{2-(<i>E</i>)-[(thiophen-2- yl)methylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one methanol monosolvate
• Formula: C34 H38 N4 O3 S
• Calculated formula: C34 H38 N4 O3 S
• SMILES: N(CC)c1cc2Oc3c(C4(c2cc1C)c1c(C(=O)N4CC/N=C/c2sccc2)cccc1)cc(c(NCC)c3)C.OC
• Title of publication: 3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{2-(<i>E</i>)-[(thiophen-2-yl)methylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one methanol monosolvate
• Authors of publication: Li, Qing-yu; Guo, Rui; Xu, Zhi-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1556
• a: 9.287 ± 0.002 Å
• b: 9.493 ± 0.002 Å
• c: 35.754 ± 0.008 Å
• α: 90°
• β: 95.683 ± 0.004°
• γ: 90°
• Cell volume: 3136.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2504
• 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: No
• Has Fobs: Yes