Information card for entry 2016373

Structure parameters

• Chemical name: (2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol
• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: O[C@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)CO)C
• Title of publication: (2<i>S</i>,3<i>S</i>)-2-(<i>N</i>,<i>N</i>-Dibenzylamino)butane-1,3-diol refined using a multipolar atom model
• Authors of publication: Ejsmont, Krzysztof; Joly, Jean-Pierre; Wenger, Emmanuel; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o18 - o20
• a: 18.6701 ± 0.0004 Å
• b: 6.652 ± 0.001 Å
• c: 16.06 ± 0.002 Å
• α: 90°
• β: 123.126 ± 0.008°
• γ: 90°
• Cell volume: 1670.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes