Information card for entry 4506579

Structure parameters

• Formula: C23 H18 Cl2 O3
• Calculated formula: C23 H18 Cl2 O3
• SMILES: c1(ccc(cc1)C1=CC(C)(c2ccc(cc2)Cl)c2c(c(c(cc2)OC)O)O1)Cl
• 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: 6.801 ± 0.01 Å
• b: 8.232 ± 0.012 Å
• c: 28.08 ± 0.04 Å
• α: 95.03 ± 0.02°
• β: 90.61 ± 0.02°
• γ: 91.551 ± 0.019°
• Cell volume: 1565 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1714
• Residual factor for significantly intense reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.3464
• Weighted residual factors for all reflections included in the refinement: 0.3702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No