Information card for entry 2213449

Structure parameters

• Common name: [(2<i>S</i>,4a<i>R</i>,7<i>R</i>,7a<i>R</i>)-7-azido-7-methyl-2- phenyldihydro-4<i>H</i>-furo[3,2-<i>d</i>][1,3]dioxin-6(4a<i>H</i>)-one]
• Chemical name: 2-Azido-(<i>R</i>)-3,5-<i>O</i>-benzylidene-2-deoxy-2-<i>C</i>-methyl-D-xylono- 1,4-lactone
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: [C@]1([C@H]2[C@@H](OC1=O)CO[C@H](O2)c1ccccc1)(N=N#N)C
• Title of publication: 2-Azido-(<i>R</i>)-3,5-<i>O</i>-benzylidene-2-deoxy-2-<i>C</i>-methyl-D-xylono-1,4-lactone [(2<i>S</i>,4a<i>R</i>,7<i>R</i>,7a<i>R</i>)-7-azido-7-methyl-2-phenyldihydro-4<i>H</i>-furo[3,2-<i>d</i>][1,3]dioxin-6(4a<i>H</i>)-one]
• Authors of publication: Hotchkiss, David J.; Jenkinson, Sarah F.; Booth, Kathrine V.; Fleet, George J. W.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2168 - o2170
• a: 9.7507 ± 0.0002 Å
• b: 10.4263 ± 0.0002 Å
• c: 26.409 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.84 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes