Information card for entry 2003449

Structure parameters

• Chemical name: (1R*, 2R*, 3R*, 4R*, 7R*)-2,4,7-trimethylcyclohept-5-ene-1,3-diol
• Formula: C10 H18 O2
• Calculated formula: C10 H18 O2
• SMILES: [C@H]1(C([C@H]([C@H](C=C[C@@H]1C)C)O)C)O.[C@@H]1(C([C@@H]([C@@H](C=C[C@H]1C)C)O)C)O
• Title of publication: Product of an <i>S</i>~<i>N~</i>2' Ring-Opening Reaction, (1<i>R</i>*,2<i>R</i>*,3<i>R</i>*,4<i>R</i>*,7<i>R</i>*)-2,4,7-Trimethylcyclohept-5-ene-1,3-diol
• Authors of publication: Colucci, J.; Gajda, C.; Lautens, M.; Lough, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 912 - 914
• a: 19.942 ± 0.003 Å
• b: 19.942 ± 0.003 Å
• c: 10.294 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4093.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1651
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.0785
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No