Information card for entry 2004118

Structure parameters

• Chemical name: 2,4-Dimethyl-9-oxabicyclo[5.3.0]dec-5-en-1,3-diol Deuterochloroform solvate
• Formula: C12 H18 Cl3 D O3
• Calculated formula: C12 H19 Cl3 O3
• Title of publication: A Highly Substituted <i>trans</i>-Fused Bicyclo[5.3.0]decene
• Authors of publication: Kumanovic, S.; Lautens, M.; Lough, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2370 - 2372
• a: 10.125 ± 0.001 Å
• b: 12.764 ± 0.002 Å
• c: 11.338 ± 0.002 Å
• α: 90°
• β: 90.39 ± 0.01°
• γ: 90°
• Cell volume: 1465.2 ± 0.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.1051
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No