Information card for entry 4021436

Structure parameters

• Formula: C31 H58 N6 O6 P2
• Calculated formula: C31 H58 N6 O6 P2
• SMILES: [P+]1(N(P(N1C(C)(C)C)NC(C)(C)C)C(C)(C)C)(NC(C)(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C.O=C([O-])c1ccccc1
• 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: 15.035 ± 0.003 Å
• b: 15.151 ± 0.003 Å
• c: 19.568 ± 0.004 Å
• α: 107.692 ± 0.003°
• β: 107.43 ± 0.003°
• γ: 94.971 ± 0.003°
• Cell volume: 3973.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No