Information card for entry 4033477

Structure parameters

• Formula: C35 H35 Br Cl3 N O9
• Calculated formula: C35 H35 Br Cl3 N O9
• SMILES: Brc1ccc(C(=O)O[C@H]2c3c(OCOC)cccc3[C@@](OCOC)([C@]3(C#N)CCCc4c3cccc4OCOC)[C@@H]3O[C@H]23)cc1.ClC(Cl)Cl.Brc1ccc(C(=O)O[C@@H]2c3c(OCOC)cccc3[C@](OCOC)([C@@]3(C#N)CCCc4c3cccc4OCOC)[C@H]3O[C@@H]23)cc1.ClC(Cl)Cl
• 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: 10.1384 ± 0.0015 Å
• b: 12.1562 ± 0.0017 Å
• c: 15.084 ± 0.002 Å
• α: 94.346 ± 0.004°
• β: 92.373 ± 0.004°
• γ: 102.343 ± 0.004°
• Cell volume: 1807.7 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No