Information card for entry 4029275

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: O1C(=O)[C@H](O)[C@H]([C@H](c2ccccc2)[C@H]1CCO)c1ccc(C)cc1
• Title of publication: Organocatalytic Access to Enantioenriched Dihydropyran Phosphonates via an Inverse-Electron-Demand Hetero-Diels-Alder Reaction.
• Authors of publication: Weise, Christian F; Lauridsen, Vibeke H; Rambo, Raoní S; Iversen, Eva H; Olsen, Marie-Luise; Jørgensen, Karl Anker
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3537 - 3546
• a: 6.2585 ± 0.0003 Å
• b: 15.968 ± 0.0007 Å
• c: 17.0842 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.32 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No