Information card for entry 4506581

Structure parameters

• Formula: C17 H24 O3
• Calculated formula: C17 H24 O3
• SMILES: C1(C(=C(c2c1cc(c(c2O)O)OC)CC)C)(CC)CC
• 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: 8.362 ± 0.002 Å
• b: 16.147 ± 0.004 Å
• c: 11.767 ± 0.003 Å
• α: 90°
• β: 96.513 ± 0.004°
• γ: 90°
• Cell volume: 1578.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No