Information card for entry 7228858

Structure parameters

• Common name: 7-Methyl Dianin's compound
• Chemical name: p-Hydroxyphenyl-2,2,4,7-tetramethylchroman
• Formula: C19 H22 O2
• Calculated formula: C19 H22 O2
• SMILES: O1C(CC(c2ccc(C)cc12)(c1ccc(O)cc1)C)(C)C
• Title of publication: Total CCl4 guest alignment in a quasiracemic clathrate closely related to Dianin’s compound
• Authors of publication: Frampton, Christopher Stephen; Gall, James H.; MacNicol, David D.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.7703 ± 0.00015 Å
• b: 12.02971 ± 0.00018 Å
• c: 12.786 ± 0.0002 Å
• α: 90°
• β: 90.6565 ± 0.0014°
• γ: 90°
• Cell volume: 1502.69 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0371
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No