Information card for entry 2231612

Structure parameters

• Chemical name: <i>N</i>-Benzyl-1,3-dideoxy-1,3-imino-<i>L</i>-xylitol
• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• SMILES: OC[C@H](O)[C@H]1N(Cc2ccccc2)C[C@H]1O
• Title of publication: <i>N</i>-Benzyl-1,3-dideoxy-1,3-imino-<small>L</small>-xylitol
• Authors of publication: Jenkinson, Sarah F.; Lenagh-Snow, Gabriel M. J.; Fleet, George W. J.; Thompson, Amber L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2452
• a: 6.2309 ± 0.0002 Å
• b: 9.3918 ± 0.0004 Å
• c: 19.9175 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1165.56 ± 0.08 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: 0.0753
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9505
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes