Information card for entry 4023726

Structure parameters

• Formula: C12 H15 Cl3 N O5 P
• Calculated formula: C12 H15 Cl3 N O5 P
• SMILES: N1([C@@H]([C@]23C=C[C@H](C[C@H]2C1)O3)P(=O)(OC)OC)C(=O)C(Cl)(Cl)Cl
• Title of publication: Synthesis of Tricyclic Phosphonopyrrolidines via IMDAF: Experimental and Theoretical Investigation of the Observed Stereoselectivity
• Authors of publication: Diederica D. Claeys; Kristof Moonen; Bart I. Roman; Victor N. Nemykin; Viktor V. Zhdankin; Michel Waroquier; Veronique Van Speybroeck; Christian V. Stevens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7921 - 7927
• a: 5.709 ± 0.0011 Å
• b: 15.564 ± 0.003 Å
• c: 9.005 ± 0.0018 Å
• α: 90°
• β: 95.57 ± 0.03°
• γ: 90°
• Cell volume: 796.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.1503
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No