Information card for entry 2238890

Structure parameters

• Chemical name: 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene-<i>D</i>-allononitrile
• Formula: C16 H20 N2 O3
• Calculated formula: C16 H20 N2 O3
• SMILES: N#C[C@@H]1N(C[C@H]([C@@H]2[C@H]1OC(O2)(C)C)O)Cc1ccccc1
• Title of publication: 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene-<small>D</small>-allononitrile
• Authors of publication: Ayers, Benjamin J.; Jenkinson, Sarah F.; Fleet, George W. J.; Thompson, Amber L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1772
• a: 8.3978 ± 0.0003 Å
• b: 11.2689 ± 0.0004 Å
• c: 15.921 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1506.67 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9532
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No