Information card for entry 4038715

Structure parameters

• Chemical name: Dimethyl (2-hydroxy-2,6-dimethyl-5-nitro-4-phenyltetrahydro-2H-pyran-3-yl)phosphonate
• Formula: C15 H22 N O7 P
• Calculated formula: C15 H22 N O7 P
• SMILES: P(=O)([C@H]1[C@@](O[C@@H]([C@H]([C@@H]1c1ccccc1)N(=O)=O)C)(C)O)(OC)OC
• Title of publication: Convenient access to pyrrolidin-3-ylphosphonic acids and tetrahydro-2H-pyran-3-ylphosphonates with multiple contiguous stereocenters from nonracemic adducts of a Ni(II)-catalyzed Michael reaction
• Authors of publication: Reznikov, Alexander N.; Nikerov, Dmitry S.; Sibiryakova, Anastasiya E.; Rybakov, Victor B.; Golovin, Evgeniy V.; Klimochkin, Yuri N.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 2073 - 2079
• a: 9.6607 ± 0.0009 Å
• b: 11.0178 ± 0.001 Å
• c: 17.0785 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No