Information card for entry 1558005

Structure parameters

• Formula: C25 H34 O6
• Calculated formula: C25 H34 O6
• SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]12O[C@](OC\1=C\C(=O)OC)(OC)C)C
• Title of publication: Improved Synthesis and Determination of the Biologically Active Diastereomer of YK11
• Authors of publication: Kanno, Yuichiro; Kusakabe, Taichi; Saito, Nao; Kikkawa, Shoko; Takahashi, Keisuke; Azumaya, Isao; Nemoto, Kiyomitsu; Kato, Keisuke
• Journal of publication: Molbank
• Year of publication: 2020
• Journal volume: 2020
• Journal issue: 2
• Pages of publication: M1125
• a: 15.7937 ± 0.0003 Å
• b: 7.4944 ± 0.0001 Å
• c: 20.8812 ± 0.0002 Å
• α: 90°
• β: 97.436 ± 0.0013°
• γ: 90°
• Cell volume: 2450.8 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No