Information card for entry 2104076

Structure parameters

• Chemical name: (2R,4R,5S)-3-tert-butyl-2-[(1R)-1-methyl-2-oxo- propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide
• Formula: C22 H28 N O3 P
• Calculated formula: C22 H28 N O3 P
• SMILES: O1[P@](=O)(N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)[C@H](C)C(=O)C.O1[P@@](=O)(N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)C
• 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: 12.109 ± 0.003 Å
• b: 14.047 ± 0.003 Å
• c: 13.206 ± 0.006 Å
• α: 90°
• β: 111.48 ± 0.03°
• γ: 90°
• Cell volume: 2090.3 ± 1.2 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.2123
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No