Information card for entry 2104079

Structure parameters

• Chemical name: (2S,3S,5S)-2,3,5-triphenyl-[1,4,2]-oxazaphosphorinane 2-oxide
• Formula: C21 H20 N O2 P
• Calculated formula: C21 H20 N O2 P
• SMILES: O1[P@@](=O)([C@H](N[C@H](C1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 5.6212 ± 0.0006 Å
• b: 25.714 ± 0.002 Å
• c: 13.561 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.2 ± 0.4 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• 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: 0.3612
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections: 0.1825
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No