Information card for entry 2104073

Structure parameters

• Chemical name: (2S,4S,5R)and(2R,4R,5S)-3-tert-butyl-2-ethyl-4,5- diphenyl-[1,3,2]-oxazaphospholidine2-oxide
• Formula: C20 H26 N O2 P
• Calculated formula: C20 H26 N O2 P
• SMILES: O1[P@](=O)(N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)CC.O1[P@@](=O)(N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)CC
• Title of publication: Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes
• Authors of publication: van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 196 - 205
• a: 6.7231 ± 0.0005 Å
• b: 11.9766 ± 0.0006 Å
• c: 23.6865 ± 0.0016 Å
• α: 97.644 ± 0.003°
• β: 93.038 ± 0.002°
• γ: 98.742 ± 0.002°
• Cell volume: 1863.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0703
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0621
• Diffraction radiation wavelength: 0.50606 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No