Information card for entry 4033480

Structure parameters

• Formula: C31 H44 O6 Si
• Calculated formula: C31 H44 O6 Si
• SMILES: [Si](O[C@H]1[C@H](OC)C=C(c2c1c(OCOC)ccc2)[C@H]1c2cccc(OCOC)c2CCC1)(C(C)(C)C)(C)C.[Si](O[C@@H]1[C@@H](OC)C=C(c2c1c(OCOC)ccc2)[C@@H]1c2cccc(OCOC)c2CCC1)(C(C)(C)C)(C)C
• 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: 10.772 ± 0.005 Å
• b: 10.898 ± 0.006 Å
• c: 13.504 ± 0.008 Å
• α: 106.48 ± 0.02°
• β: 99.82 ± 0.02°
• γ: 91.99 ± 0.02°
• Cell volume: 1492.1 ± 1.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0581
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No