Information card for entry 2218762

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-(2-hydroxyethylamino)spiro[isoindoline-1,9'- xanthen]-3-one
• Formula: C30 H36 N4 O3
• Calculated formula: C30 H36 N4 O3
• SMILES: OCCNN1C(=O)c2c(C31c1ccc(cc1Oc1c3ccc(c1)N(CC)CC)N(CC)CC)cccc2
• Title of publication: 3',6'-Bis(diethylamino)-2-(2-hydroxyethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Tian, Mao-Zhong; Peng, Xiao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1252
• a: 12.269 ± 0.004 Å
• b: 12.203 ± 0.004 Å
• c: 18.458 ± 0.006 Å
• α: 90°
• β: 108.127 ± 0.005°
• γ: 90°
• Cell volume: 2626.4 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes