Information card for entry 4033478

Structure parameters

• Formula: C21 H18 O5
• Calculated formula: C21 H18 O5
• SMILES: O(C)[C@H]1[C@H](O)c2c(O)cccc2C2=C3c4c(ccc(O)c4C(=O)CC3)[C@H]12.O(C)[C@@H]1[C@@H](O)c2c(O)cccc2C2=C3c4c(ccc(O)c4C(=O)CC3)[C@@H]12
• 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: 7.583 ± 0.0008 Å
• b: 10.4504 ± 0.0009 Å
• c: 11.0381 ± 0.0009 Å
• α: 113.612 ± 0.002°
• β: 97.664 ± 0.004°
• γ: 93.996 ± 0.004°
• Cell volume: 786.99 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No