Information card for entry 2229881

Structure parameters

• Chemical name: (<i>E</i>)-3-(8-Benzyloxy-2,3-dihydro-1,4-benzodioxin-6-yl)- 1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
• Formula: C28 H28 O9
• Calculated formula: C28 H28 O9
• SMILES: COCOc1cc(OCOC)cc(c1C(=O)/C=C/c1cc(OCc2ccccc2)c2c(c1)OCCO2)O
• Title of publication: (<i>E</i>)-3-(8-Benzyloxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
• Authors of publication: Zhang, Yu; Zhang, Yi-Nan; Liu, Ming-Ming; Ryu, Kum-Chol; Ye, De-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o912 - o913
• a: 8.149 ± 0.004 Å
• b: 11.744 ± 0.005 Å
• c: 14.439 ± 0.007 Å
• α: 72.752 ± 0.005°
• β: 84.269 ± 0.005°
• γ: 70.601 ± 0.005°
• Cell volume: 1244.8 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes