Information card for entry 2226042

Structure parameters

• Chemical name: 2-Ethyl-8-methoxymethyl-4-oxo-4<i>H</i>-chromen-7-yl (1<i>S</i>,4<i>R</i>)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane- 1-carboxylate
• Formula: C23 H26 O7
• Calculated formula: C23 H26 O7
• SMILES: o1c(cc(=O)c2ccc(c(c12)COC)OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C)CC
• Title of publication: 2-Ethyl-8-methoxymethyl-4-oxo-4<i>H</i>-chromen-7-yl (1<i>S</i>,4<i>R</i>)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Authors of publication: Qiu, Ya; Chen, Ying; Xia, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1459
• a: 7.632 ± 0.003 Å
• b: 14.159 ± 0.006 Å
• c: 10.579 ± 0.004 Å
• α: 90°
• β: 109.24 ± 0.005°
• γ: 90°
• Cell volume: 1079.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes