Information card for entry 1000018

Structure parameters

• Chemical name: (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol
• Formula: C13 H22 O3
• Calculated formula: C13 H22 O3
• SMILES: [C@@]123[C@@H](CC[C@H]([C@@]1(C([C@H](CC2)C3)(C)C)O)O)O.[C@]123[C@H](CC[C@@H]([C@]1(C([C@@H](CC2)C3)(C)C)O)O)O
• Title of publication: (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds
• Authors of publication: Mondal, Swastik; Mukherjee, Monika; Roy, Arnab; Mukherjee, Debabrata; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o474 - o476
• a: 9.812 ± 0.002 Å
• b: 11.141 ± 0.001 Å
• c: 11.443 ± 0.002 Å
• α: 82.47 ± 0.01°
• β: 77.56 ± 0.01°
• γ: 89.46 ± 0.01°
• Cell volume: 1210.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2012894
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No