Information card for entry 2222497

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C34 H35 N3 O2
• Calculated formula: C34 H35 N3 O2
• SMILES: c12cc(ccc1C1(c3ccc(cc3O2)N(CC)CC)c2ccccc2C(=O)N1c1ccccc1)N(CC)CC
• Title of publication: 3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
• Authors of publication: Deng, Wu-Jian; Sun, Di; Su, Bing-Yuan; Wang, Shu-Ping; Zheng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1464
• a: 12.0213 ± 0.0005 Å
• b: 12.6315 ± 0.0004 Å
• c: 18.97 ± 0.0007 Å
• α: 90°
• β: 107.456 ± 0.004°
• γ: 90°
• Cell volume: 2747.88 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes