Information card for entry 2007098

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O[C@H](c1cccc(c1)[C@@H](CC#C)O)CC#C
• Title of publication: <i>meso</i>-1-[3-(1-Hydroxy-3-butynyl)phenyl]-3-butyn-1-ol
• Authors of publication: Bats, Jan W.; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 376 - 378
• a: 8.5162 ± 0.0012 Å
• b: 8.8856 ± 0.0014 Å
• c: 16.625 ± 0.002 Å
• α: 81.103 ± 0.011°
• β: 82.321 ± 0.014°
• γ: 71.925 ± 0.011°
• Cell volume: 1176.6 ± 0.3 ų
• Cell temperature: 133 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 significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.074
• Goodness-of-fit parameter for significantly intense reflections: 2.585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No