Information card for entry 1515178

Structure parameters

• Formula: C23 H22 O5
• Calculated formula: C23 H22 O5
• SMILES: O[C@@H]1[C@]23C=C([C@](C1)(C[C@@H]2Oc1c(c2ccccc2cc1)C3=O)C)C(=O)OCC
• Title of publication: Asymmetric Diels‒Alder reaction of β,β-disubstituted enals and chromone-fused dienes: construction of collections with high molecular complexity and skeletal diversity
• Authors of publication: Li, Jun-Long; Zhou, Si-Li; Chen, Peng-Qiao; Dong, Lin; Liu, Tian-Yu; Chen, Ying-Chun
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1879
• a: 7.7512 ± 0.0003 Å
• b: 8.1381 ± 0.0003 Å
• c: 8.4256 ± 0.0003 Å
• α: 69.558 ± 0.003°
• β: 79.669 ± 0.003°
• γ: 74.031 ± 0.003°
• Cell volume: 476.75 ± 0.03 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No