Information card for entry 2234732

Structure parameters

• Chemical name: 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene- 3-<i>C</i>-methyl-<i>D</i>-allononitrile
• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O[C@@H]1CN(Cc2ccccc2)[C@@H](C#N)[C@]2([C@@H]1OC(O2)(C)C)C
• Title of publication: 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-<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: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1474
• a: 8.5647 ± 0.0003 Å
• b: 10.0019 ± 0.0004 Å
• c: 18.7031 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1602.17 ± 0.1 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: 0.0494
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes