Information card for entry 4021433

Structure parameters

• Formula: C22 H48 N6 O4 P2
• Calculated formula: C22 H48 N6 O4 P2
• SMILES: P1(N(P(N1C(C)(C)C)NC(C)(C)C)C(C)(C)C)(N(NC(=O)OCC)C(=O)OCC)=NC(C)(C)C
• 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: 13.6582 ± 0.0012 Å
• b: 10.5579 ± 0.0009 Å
• c: 20.5262 ± 0.0018 Å
• α: 90°
• β: 93.168 ± 0.001°
• γ: 90°
• Cell volume: 2955.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No