Information card for entry 4031987

Structure parameters

• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: O1c2ccccc2[C@@](O)([C@H]1C(=C)C(=O)OC(C)(C)C)C(=O)OCC
• Title of publication: Phosphine-Catalyzed (4 + 1) Annulation of o-Hydroxyphenyl and o-Aminophenyl Ketones with Allylic Carbonates: Syntheses and Transformations of 3-Hydroxy-2,3-Disubstituted Dihydrobenzofurans and Indolines.
• Authors of publication: Qin, Zifeng; Liu, Wei; Wang, Danyang; He, Zhengjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4690 - 4700
• a: 11.722 ± 0.002 Å
• b: 6.0787 ± 0.0012 Å
• c: 12.996 ± 0.003 Å
• α: 90°
• β: 114.44 ± 0.03°
• γ: 90°
• Cell volume: 843 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No