Information card for entry 1555646

Structure parameters

• Formula: C27 H22 Cl2 O6
• Calculated formula: C27 H22 Cl2 O6
• SMILES: Clc1c([C@H]2C/C(=C\C(=O)OCC)OC3=C[C@@H]([C@H]4[C@@H]([C@H]23)C(=O)OC4=O)c2c(Cl)cccc2)cccc1
• 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: 7.2743 ± 0.0005 Å
• b: 10.1737 ± 0.0007 Å
• c: 32.241 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2386 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0719
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No