Information card for entry 2235423

Structure parameters

• Chemical name: (<i>Z</i>)-3',6'-Bis(diethylamino)-2-(4-oxopent-2-en-2- ylamino)spiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C33 H38 N4 O3
• Calculated formula: C33 H38 N4 O3
• SMILES: c12c(ccc(c1)N(CC)CC)C1(c3ccc(cc3O2)N(CC)CC)c2c(C(=O)N1NC(=C\C(=O)C)/C)cccc2
• Title of publication: (<i>Z</i>)-3',6'-Bis(diethylamino)-2-(4-oxopent-2-en-2-ylamino)spiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Guo, Chang-Bin; He, Ri-Cai; Li, Ai-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2205
• a: 17.4255 ± 0.0003 Å
• b: 15.0965 ± 0.0003 Å
• c: 11.5354 ± 0.0002 Å
• α: 90°
• β: 103.008 ± 0.001°
• γ: 90°
• Cell volume: 2956.68 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes