Information card for entry 2228799

Structure parameters

• Chemical name: 6-Azido-3-<i>O</i>-benzyl-6-deoxy-<i>N</i>,<i>N</i>-diethyl-1,2-<i>O</i>- isopropylidene-<i>D</i>-<i>glycero</i>-α-<i>D</i>-<i>gluco</i>- heptofuranuronamide
• Formula: C21 H30 N4 O6
• Calculated formula: C21 H30 N4 O6
• SMILES: O1[C@@H]2OC(O[C@@H]2[C@H]([C@H]1[C@H](O)[C@H](N=N#N)C(=O)N(CC)CC)OCc1ccccc1)(C)C
• Title of publication: 6-Azido-3-<i>O</i>-benzyl-6-deoxy-<i>N</i>,<i>N</i>-diethyl-1,2-<i>O</i>-isopropylidene-<small>D</small>-<i>glycero</i>-α-<small>D</small>-<i>gluco</i>-heptofuranuronamide
• Authors of publication: Jenkinson, S. F.; Oña, N.; Romero, A.; Fleet, G. W. J.; Thompson, A. L.; Pino-González, M. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o38 - o39
• a: 13.0478 ± 0.0004 Å
• b: 10.5547 ± 0.0003 Å
• c: 16.5552 ± 0.0006 Å
• α: 90°
• β: 97.0347 ± 0.0011°
• γ: 90°
• Cell volume: 2262.75 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes