Information card for entry 2013039

Structure parameters

• Chemical name: (±)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-benzo-1,3-dioxin
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O1Cc2c(OC1c1ccccc1)c(cc(c2)C(C)(C)C)CO
• Title of publication: (±)-6-<i>tert</i>-Butyl-8-hydroxymethyl-2-phenyl-4<i>H</i>-1,3-benzodioxin and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4<i>H</i>-1,3-benzodioxin)
• Authors of publication: Masci, Bernardo; Levi Mortera, Stefano; Varrone, Maurizio; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o649 - o651
• a: 25.6945 ± 0.0015 Å
• b: 16.0188 ± 0.0011 Å
• c: 7.975 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3282.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes