Information card for entry 2207916

Structure parameters

• Chemical name: 1D-1,2-diazido-1,2-dideoxy-3,4,5,6-tetra-O-benzyl-myo-inositol diethyl ether 0.6-solvate
• Formula: C39.412 H34 N6 O4
• Calculated formula: C39.412 H34 N6 O4
• SMILES: O([C@H]1[C@@H](N=N#N)[C@@H](N=N#N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)Cc1ccccc1.CCOCC
• Title of publication: Non-classical hydrogen bonding involving bound diazides in an inositol derivative
• Authors of publication: Gainsford, Graeme J.; Lensink, Cornelis; Falshaw, Andrew; Mee, Simon P.H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o303 - o305
• a: 9.006 ± 0.003 Å
• b: 15.324 ± 0.006 Å
• c: 25.424 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3509 ± 2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 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: 0.33
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes