Information card for entry 4021434

Structure parameters

• Formula: C22 H45 Cl F3 N5 O5 P2
• Calculated formula: C22 H45 Cl F3 N5 O5 P2
• SMILES: P1(N(C(C)(C)C)P(OCC(F)(F)F)N1C(C)(C)C)(=[NH+]C(C)(C)C)N(C(=O)OC(C)C)NC(=O)OC(C)C.[Cl-]
• Title of publication: Further Characterization of Mitsunobu-Type Intermediates in the Reaction of Dialkyl Azodicarboxylates with P(III) Compounds
• Authors of publication: K. C. Kumara Swamy; K. Praveen Kumar; N. N. Bhuvan Kumar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1002 - 1008
• a: 18.2506 ± 0.0018 Å
• b: 9.7929 ± 0.0016 Å
• c: 18.982 ± 0.002 Å
• α: 90°
• β: 109.54 ± 0.04°
• γ: 90°
• Cell volume: 3197.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No