Information card for entry 7057826

Structure parameters

• Chemical name: (3'aR,6'R,6'aR,7R)-2',2'-dimethyl-octahydro-3'aH-spiro[[1,2,3]triazolo[4,3-c][1,4]oxazine-7,4'-furo[3,4-d][1,3]dioxol]-6'-ylmethanol
• Formula: C12 H17 N3 O5
• Calculated formula: C12 H17 N3 O5
• Title of publication: Synthesis and antiviral activity of novel spirocyclic nucleosides
• Authors of publication: Cobb, Alexander J. A.; Dell’Isola, Antonio; Abdulsattar, Ban O.; McLachlan, Matthew M. W.; Neuman, Benjamin W.; Müller, Christin; Shankland, Kenneth; Al-Mulla, Hawaa M. N.; Binks, Alexander W. D.; Elvidge, Warren
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 18363
• a: 6.596 ± 0.005 Å
• b: 8.066 ± 0.005 Å
• c: 24.761 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.4 ± 1.3 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 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: 0.0514
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No