Information card for entry 2217655

Structure parameters

• Chemical name: 9<i>H</i>-xanthen]-2-yl}ethyl)aminomethyl]phenol
• Formula: C35 H36 N4 O3
• Calculated formula: C35 H36 N4 O3
• SMILES: O1c2cc(NCC)c(cc2C2(N(C(=O)c3c2cccc3)CCN=Cc2ccccc2O)c2cc(c(NCC)cc12)C)C
• Title of publication: [(2-{[3',6'-Bis(ethylamino)-2',7'-dimethyl-3-oxospiro[1<i>H</i>-isoindole-1,9'-9<i>H</i>-xanthen]-2-yl}ethyl)aminomethyl]phenol
• Authors of publication: Li-Zhu Zhang; Xiao-Jun Peng; Shang Gao; Jiang-Li Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o403 - o403
• a: 11.6453 ± 0.0005 Å
• b: 11.8588 ± 0.0003 Å
• c: 12.9822 ± 0.0003 Å
• α: 116.321 ± 0.001°
• β: 103.173 ± 0.002°
• γ: 98.337 ± 0.002°
• Cell volume: 1501.21 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes