Information card for entry 2013040

Structure parameters

• Chemical name: 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-benzo-1,3-dioxin)
• Formula: C23 H28 O4
• Calculated formula: C23 H28 O4
• SMILES: O1c2c(COC1(C)C)cc(cc2Cc1c2OC(OCc2cc(c1)C)(C)C)C
• 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: 20.5349 ± 0.001 Å
• b: 20.5349 ± 0.001 Å
• c: 9.3356 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3936.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes