Information card for entry 2203634

Structure parameters

• Chemical name: Methyl 3,6-anhydro-4-azido-5,7-O-(S)-benzylidene-2,4-dideoxy-D-talo-heptonate
• Formula: C15 H17 N3 O5
• Calculated formula: C15 H17 N3 O5
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1CO[C@@H](O2)c1ccccc1)CC(=O)OC)N=N#N
• Title of publication: Methyl 3,6-anhydro-4-azido-5,7-<i>O</i>-(<i>S</i>)-benzylidene-2,4-dideoxy-<small>D</small>-<i>talo</i>-heptonate
• Authors of publication: Newton, Christoper R.; Horne, Graeme; Fleet, George W.J.; Nash, Robert J.; Cooper, Richard I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o839 - o840
• a: 8.2135 ± 0.0003 Å
• b: 9.2262 ± 0.0003 Å
• c: 10.9944 ± 0.0003 Å
• α: 90°
• β: 108.041 ± 0.0015°
• γ: 90°
• Cell volume: 792.19 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0495
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes