Information card for entry 4506580

Structure parameters

• Formula: C23 H28 O6
• Calculated formula: C23 H28 O6
• SMILES: COc1cc2c(c(c1O)O)C(C)(C)CC12CC(C)(C)c2c1cc(c(c2O)O)OC
• Title of publication: Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.
• Authors of publication: Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 478 - 483
• a: 8.9227 ± 0.0018 Å
• b: 14.534 ± 0.003 Å
• c: 15.883 ± 0.003 Å
• α: 90°
• β: 92.475 ± 0.003°
• γ: 90°
• Cell volume: 2057.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No