Information card for entry 2100425

Structure parameters

• Formula: C16 H26 O6
• Calculated formula: C16 H26 O6
• SMILES: C1(=O)[C@H]2[C@H](CCC=CC[C@H](O1)C)O[C@]([C@@](O2)(OC)C)(OC)C
• Title of publication: (<i>Z</i>,2<i>R</i>,3<i>R</i>,4a<i>R</i>,7<i>R</i>,12a<i>S</i>)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4a<i>H</i>-[1,4]dioxino[2,3-<i>c</i>]oxecin-5(11<i>H</i>)-one: a commensurate occupationally modulated structure revealing a condition for diffraction symmetry enhancement for non-parent reflections
• Authors of publication: A. David Rae; Anthony C. Willis; David T. Loong; Martin G. Banwell
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 262 - 267
• a: 18.685 ± 0.0002 Å
• b: 18.685 ± 0.0002 Å
• c: 12.2539 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3705.03 ± 0.06 ų
• Cell temperature: 200 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections: 1.281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No