Information card for entry 1511918

Structure parameters

• Formula: C16 H11 Cl O7
• Calculated formula: C16 H11 Cl O7
• SMILES: C(=O)(C1=CC(=C(C(=O)[C@@]21OC(=O)c1ccccc1O2)Cl)OC)OC
• 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: 17.187 ± 0.002 Å
• b: 7.3498 ± 0.0009 Å
• c: 23.976 ± 0.003 Å
• α: 90°
• β: 101.984 ± 0.002°
• γ: 90°
• Cell volume: 2962.7 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No