Information card for entry 4029274

Structure parameters

• Formula: C21 H25 O5 P
• Calculated formula: C21 H25 O5 P
• SMILES: P(=O)(C1=C[C@@H](c2ccccc2)[C@@H]([C@H](O1)CCO)c1ccccc1)(OC)OC
• 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: 9.4518 ± 0.0006 Å
• b: 9.6464 ± 0.0006 Å
• c: 10.9137 ± 0.0007 Å
• α: 90°
• β: 99.425 ± 0.003°
• γ: 90°
• Cell volume: 981.63 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No