Information card for entry 8101877

Structure parameters

• Chemical name: 1R,5S,8R,9S-8-azidomethyl-2-benzyl-6,6-dimethyl-3,7-dioxa-2-aza- bicyclo[3.3.1]nonan-9-ol
• Formula: C16 H22 N4 O3
• Calculated formula: C16 H22 N4 O3
• SMILES: O1N([C@@H]2[C@@H](OC([C@H](C1)[C@H]2O)(C)C)CN=N#N)Cc1ccccc1
• Title of publication: Crystal structure of 1R,5S,8R,9S-8-azidomethyl-2-benzyl-6,6-dimethyl- 3,7-dioxa-2-aza-bicyclo[3.3.1]nonan-9-ol, C~16~H~22~N~4~O~3~
• Authors of publication: Al-Harrasi, A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 599 - 600
• a: 5.959 ± 0.005 Å
• b: 8.099 ± 0.005 Å
• c: 33.942 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.1 ± 1.7 ų
• Cell temperature: 173 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No