Information card for entry 2204132

Structure parameters

• Chemical name: (1R,2R,3S,6S,7S,7aR)-3-Hydroxymethyl-1,2,6,7- tetrahydroxypyrrolizidine monohydrate or (2S,3R,4R,5R,6S,7S)-2-Hydroxymethyl- 1-azabicyclo[3.3.0]-octan-3,4,6,7-tetraol monohydrate
• Formula: C8 H17 N O6
• Calculated formula: C8 H17 N O6
• Title of publication: 3-<i>epi</i>-Casuarine monohydrate
• Authors of publication: Christopher Newton; Jeroen van Ameijde; George W. J. Fleet; Robert J. Nash; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1463 - o1464
• a: 7.623 ± 0.0002 Å
• b: 7.623 ± 0.0002 Å
• c: 33.8174 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.13 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes