Information card for entry 2006009

Structure parameters

• Chemical name: meso-1.11-dimethylcyclotrideca-2.9-diyne-1.11-diol
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: [C@@]1(C#CCCCCCC#C[C@@](CC1)(C)O)(C)O
• Title of publication: <i>meso</i>-1,11-Dimethylcyclotrideca-2,9-diyne-1,11-diol
• Authors of publication: Boss, C.; Stoeckli-Evans, H.; Keese, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 322 - 325
• a: 17.779 ± 0.002 Å
• b: 8.238 ± 0.001 Å
• c: 18.881 ± 0.003 Å
• α: 90°
• β: 99.92 ± 0.01°
• γ: 90°
• Cell volume: 2724 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections: 0.1997
• Weighted residual factors for significantly intense reflections: 0.1467
• Goodness-of-fit parameter for all reflections: 1.159
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No