Information card for entry 2005790

Structure parameters

• Chemical name: rac. 1,10-dimethyl-cyclododeca-2,8-diyne-1,10-diol
• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O[C@]1(C#CCCCCC#C[C@](O)(CC1)C)C.O[C@@]1(C#CCCCCC#C[C@@](O)(CC1)C)C
• Title of publication: The First Crystal Structure Analysis of Cyclododeca-2,8-diyne-1,10-diols
• Authors of publication: Boss, C.; Stoeckli-Evans, H.; Keese, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3069 - 3073
• a: 8.115 ± 0.002 Å
• b: 10.4765 ± 0.0011 Å
• c: 15.093 ± 0.004 Å
• α: 90°
• β: 94.59 ± 0.03°
• γ: 90°
• Cell volume: 1279 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.1053
• Goodness-of-fit parameter for all reflections: 1.215
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No