Information card for entry 1511917

Structure parameters

• Formula: C58 H62 Cl2 O18
• Calculated formula: C58 H62 Cl2 O18
• SMILES: C(=O)([C@@]12C[C@@]3(C=C([C@@]([C@@]3(C(=C1)OC)Cl)([C@@]12OC(=O)c2c(cccc2)O1)O)C1=CCCC[C@@H]1O)C)OC.C(C)OC(=O)C.C(=O)([C@]12C[C@]3(C=C([C@]([C@]3(C(=C1)OC)Cl)([C@]12OC(=O)c2c(cccc2)O1)O)C1=CCCC[C@H]1O)C)OC.C(C)OC(=O)C
• Title of publication: Unexpected Diels-Alder/Carbonyl-ene Cascade toward the Biomimetic Synthesis of Chloropupukeananin.
• Authors of publication: Suzuki, Takahiro; Miyajima, Yuria; Suzuki, Kaname; Iwakiri, Kanako; Koshimizu, Masaki; Hirai, Go; Sodeoka, Mikiko; Kobayashi, Susumu
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1748 - 1751
• a: 13.2073 ± 0.0018 Å
• b: 19.249 ± 0.003 Å
• c: 21.407 ± 0.003 Å
• α: 90°
• β: 98.997 ± 0.002°
• γ: 90°
• Cell volume: 5375.3 ± 1.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.144
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No