Information card for entry 1555647

Structure parameters

• Formula: C31 H32 Cl4 O8
• Calculated formula: C31 H32 Cl4 O8
• SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C(=C[C@@H]2c2ccccc2OC)OC(=C\C(=O)OCC)\C[C@@H]1c1c(OC)cccc1.ClCCl.ClCCl
• Title of publication: Mechanistically Inspired Route toward Hexahydro-2H-chromenes via Consecutive [4 + 2] Cycloadditions.
• Authors of publication: Ashtekar, Kumar Dilip; Ding, Xinliang; Toma, Edmond; Sheng, Wei; Gholami, Hadi; Rahn, Christopher; Reed, Paul; Borhan, Babak
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3976 - 3979
• a: 10.9256 ± 0.0004 Å
• b: 14.7077 ± 0.0004 Å
• c: 19.6645 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3159.9 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No