Information card for entry 4517340

Structure parameters

• Formula: C25 H22 N O7 P
• Calculated formula: C25 H22 N O7 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H]1[C@H]([C@H](N(=O)=O)CC1=C)c1ccc2OCOc2c1
• Title of publication: Palladium-Catalyzed Regio-, Enantio-, and Diastereoselective Asymmetric [3 + 2] Cycloaddition Reactions: Synthesis of Chiral Cyclopentyl Phosphonates
• Authors of publication: Trost, Barry M.; Shinde, Anand H.; Wang, Youliang; Zuo, Zhijun; Min, Chang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 1969 - 1975
• a: 5.7494 ± 0.0006 Å
• b: 9.6543 ± 0.001 Å
• c: 10.4417 ± 0.0011 Å
• α: 100.704 ± 0.002°
• β: 91.306 ± 0.002°
• γ: 94.062 ± 0.002°
• Cell volume: 567.68 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No