Information card for entry 4033481

Structure parameters

• Formula: C27 H31 N O8
• Calculated formula: C27 H31 N O8
• SMILES: O(COC)c1c2[C@@H](O)[C@@H]3O[C@@H]3[C@@](OCOC)([C@]3(c4cccc(OCOC)c4CCC3)C#N)c2ccc1.O(COC)c1c2[C@H](O)[C@H]3O[C@H]3[C@](OCOC)([C@@]3(c4cccc(OCOC)c4CCC3)C#N)c2ccc1
• 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: 9.7839 ± 0.0007 Å
• b: 24.3889 ± 0.0015 Å
• c: 10.3536 ± 0.0009 Å
• α: 90°
• β: 92.947 ± 0.003°
• γ: 90°
• Cell volume: 2467.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0773
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No