Information card for entry 1543371

Structure parameters

• Chemical name: 1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea; methanol
• Formula: C42 H31 F N6 O6 S
• Calculated formula: C42 H31 F N6 O6 S
• SMILES: S=C(Nc1cc2C(=O)OC3(c4c(Oc5c3ccc(O)c5)cc(O)cc4)c2cc1)Nc1ccc(Nc2nccc(c2)c2n(cnc2)c2ccc(F)cc2)cc1.OC
• Title of publication: 1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea methanol monosolvate
• Authors of publication: Ansideri, Francesco; Schollmeyer, Dieter; Koch, Pierre
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160840
• a: 15.1825 ± 0.0008 Å
• b: 17.7557 ± 0.0007 Å
• c: 26.2236 ± 0.0013 Å
• α: 90°
• β: 92.283 ± 0.004°
• γ: 90°
• Cell volume: 7063.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1938
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes