Information card for entry 2018054

Structure parameters

• Common name: racemic guest-free Dianin's compound
• Chemical name: 4-(4-hydroxyphenyl)-2,2,4-trimethylchroman
• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: O1C(CC(c2ccccc12)(c1ccc(O)cc1)C)(C)C
• Title of publication: (<i>R</i>)-4-(4-Aminophenyl)-2,2,4-trimethylchroman and (<i>S</i>)-4-(4-aminophenyl)-2,2,4-trimethylthiachroman
• Authors of publication: Frampton, Christopher S.; MacNicol, David D.; Wilson, Derek R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o188 - o191
• a: 26.7321 ± 0.0005 Å
• b: 26.7321 ± 0.0005 Å
• c: 10.87 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6727.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes