Information card for entry 2205652

Structure parameters

• Common name: S-Dianin's compound
• Chemical name: (S)-4-(4-Hydroxyphenyl)-2,2,4-trimethylchroman
• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: Oc1ccc(cc1)[C@]1(c2c(OC(C)(C)C1)cccc2)C
• Title of publication: (<i>S</i>)-4-(4-Hydroxyphenyl)-2,2,4-trimethylchroman
• Authors of publication: Gareth O. Lloyd; Martin W. Bredenkamp
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1512 - o1514
• a: 10.029 ± 0.001 Å
• b: 10.476 ± 0.001 Å
• c: 13.2088 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes