Information card for entry 7153362

Structure parameters

• Formula: C50 H44 O2
• Calculated formula: C50 H44 O2
• SMILES: CCOc1ccc2c(c1)C(C(=C2C#Cc1ccc(C)cc1)C(=C\c1ccccc1)\c1ccc(C)cc1)(Cc1ccccc1)c1ccc(cc1)OCC
• Title of publication: Unexpected iron(III) chloride-catalysed dimerisation of 1,1,3-trisubstituted-prop-2-yn-1-ols as an expedient route to highly conjugated indenes.
• Authors of publication: Rao, Weidong; Chan, Philip Wai Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 4016 - 4025
• a: 10.3273 ± 0.0003 Å
• b: 14.4418 ± 0.0004 Å
• c: 14.7088 ± 0.0004 Å
• α: 66.882 ± 0.002°
• β: 70.677 ± 0.001°
• γ: 82.319 ± 0.001°
• Cell volume: 1903.91 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No