Information card for entry 2215224

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C31 H37 N3 O2
• Calculated formula: C31 H37 N3 O2
• SMILES: O1c2c(C3(c4c1cc(cc4)N(CC)CC)N(C(=O)c1c3cccc1)CCC)ccc(c2)N(CC)CC
• Title of publication: 3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Li-Zhu Zhang; Xiao-Jun Peng; Shang Gao; Xiao-Qiang Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3677 - o3677
• a: 11.1697 ± 0.0004 Å
• b: 11.8605 ± 0.0004 Å
• c: 12.4512 ± 0.0004 Å
• α: 82.838 ± 0.003°
• β: 64.605 ± 0.002°
• γ: 65.588 ± 0.002°
• Cell volume: 1354.13 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes