Information card for entry 4033479

Structure parameters

• Formula: C26 H30 I2 O6
• Calculated formula: C26 H30 I2 O6
• SMILES: Ic1c2c(c(OCOC)cc1)CCC[C@H]2C1=C(I)[C@H](OC)[C@@H](OC)c2c(OCOC)cccc12.Ic1c2c(c(OCOC)cc1)CCC[C@@H]2C1=C(I)[C@@H](OC)[C@H](OC)c2c(OCOC)cccc12
• Title of publication: Total Synthesis and Structural Determination of XR774, a Tyrosine Kinase Inhibitor.
• Authors of publication: Tatsuta, Kuniaki; Sekine, Daisuke; Hayama, Shinichi; Kataoka, Yasuhiro; Hayashi, Shinya; Hosokawa, Seijiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 7010 - 7018
• a: 8.34194 ± 0.00018 Å
• b: 11.931 ± 0.0002 Å
• c: 14.0513 ± 0.0003 Å
• α: 93.3776 ± 0.0014°
• β: 101.185 ± 0.0014°
• γ: 104.674 ± 0.0013°
• Cell volume: 1318.56 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No