Information card for entry 4022199

Structure parameters

• Formula: C32 H44 N3 O6 P S
• Calculated formula: C32 H44 N3 O6 P S
• SMILES: S=C=NP12(OC(=NN2C(=O)OC(C)C)OC(C)C)Oc2c(Cc3c(O1)c(cc(c3)C)C(C)(C)C)cc(cc2C(C)(C)C)C
• Title of publication: Pentacoordinate Phosphoranes with Reversed Apicophilicity as Stable Intermediates in a Mitsunobu-Type Reaction
• Authors of publication: N. Satish Kumar; Praveen Kommana; J. J. Vittal; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 6653 - 6658
• a: 19.2601 ± 0.001 Å
• b: 9.9781 ± 0.0005 Å
• c: 19.7255 ± 0.001 Å
• α: 90°
• β: 114.067 ± 0.001°
• γ: 90°
• Cell volume: 3461.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No