Information card for entry 2211687

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-(quinolin-8-yl)spiro[1H-isoindoline-1,9'- xanthen]-3(2H)-one
• Formula: C37 H36 N4 O2
• Calculated formula: C37 H36 N4 O2
• SMILES: O1c2cc(ccc2C2(N(C(=O)c3c2cccc3)c2c3ncccc3ccc2)c2c1cc(N(CC)CC)cc2)N(CC)CC
• Title of publication: 3',6'-Bis(diethylamino)-2-(quinolin-8-yl)spiro[1<i>H</i>-isoindoline-1,9'-xanthen]-3(2<i>H</i>)-one
• Authors of publication: Shang, Gui-Qin; Gao, Yu-Xing; Gao, Xia; Yu, Zhi-Hui; Zheng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5937 - o5938
• a: 10.634 ± 0.002 Å
• b: 23.577 ± 0.004 Å
• c: 12.614 ± 0.002 Å
• α: 90°
• β: 111.222 ± 0.003°
• γ: 90°
• Cell volume: 2948.1 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes