Information card for entry 7155362

Structure parameters

• Chemical name: epoxy_ingenol derivative
• Formula: C39 H59 Br O7 Si2
• Calculated formula: C39 H59 Br O7 Si2
• SMILES: Brc1ccc(C(=O)O[C@H]2C(=C[C@@]34[C@]2(O)[C@@H]2O[C@@]2(C[C@H](C3=O)[C@H]2[C@@](O[Si](C)(C)C(C)(C)C)(C[C@H]4C)C2(C)C)CO[Si](C)(C)C(C)(C)C)C)cc1.Brc1ccc(C(=O)O[C@@H]2C(=C[C@]34[C@@]2(O)[C@H]2O[C@]2(C[C@@H](C3=O)[C@@H]2[C@](O[Si](C)(C)C(C)(C)C)(C[C@@H]4C)C2(C)C)CO[Si](C)(C)C(C)(C)C)C)cc1
• Title of publication: Total synthesis of natural derivatives and artificial analogs of 13-oxyingenol and their biological evaluation.
• Authors of publication: Ohyoshi, Takayuki; Tamura, Yuki; Hayakawa, Ichiro; Hirai, Go; Miyazawa, Yamato; Funakubo, Shota; Sodeoka, Mikiko; Kigoshi, Hideo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 11426 - 11437
• a: 14.369 ± 0.002 Å
• b: 15.522 ± 0.003 Å
• c: 20.704 ± 0.004 Å
• α: 87.071 ± 0.002°
• β: 81.557 ± 0.002°
• γ: 64.601 ± 0.002°
• Cell volume: 4125.8 ± 1.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.1423
• Weighted residual factors for significantly intense reflections: 0.3578
• Weighted residual factors for all reflections included in the refinement: 0.4093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No