Information card for entry 4021435

Structure parameters

• Formula: C32 H50 Cl5 N5 O6 P2
• Calculated formula: C32 H50 Cl5 N5 O6 P2
• SMILES: P1(N(C(C)(C)C)P(Oc3c(Cl)cccc3Cl)N1C(C)(C)C)(=[NH+]C(C)(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C.[Cl-].Clc1c(O)c(Cl)ccc1
• 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: 9.636 ± 0.002 Å
• b: 16.662 ± 0.004 Å
• c: 26.283 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4220 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No