Information card for entry 2104078

Structure parameters

• Chemical name: (2R,3S,5S)-3,5-diphenyl-2-(4-methoxyphenyl)- [1,4,2]-oxazaphosphorinane2-oxide
• Formula: C22 H22 N O3 P
• Calculated formula: C22 H22 N O3 P
• SMILES: O1[P@](=O)([C@H](N[C@H](C1)c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• 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: 10.0104 ± 0.0003 Å
• b: 8.1056 ± 0.0001 Å
• c: 12.5372 ± 0.0003 Å
• α: 90°
• β: 109.717 ± 0.005°
• γ: 90°
• Cell volume: 957.63 ± 0.05 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No