Information card for entry 7157801

Structure parameters

• Formula: C15 H12 Cl2 O4
• Calculated formula: C15 H12 Cl2 O4
• SMILES: Clc1c2OCC(C(=O)c2cc(Cl)c1)(C(=O)C)C(=C)C(=O)C
• Title of publication: A phosphine-mediated domino sequence of salicylaldehyde with but-3-yn-2-one: rapid access to chromanone.
• Authors of publication: Xie, Zhen-Zhen; Deng, Zhi-Xiong; Zheng, Yu; Chen, Yan-Shan; Xiao, Jun-An; Chen, Kai; Xiang, Hao-Yue; Yang, Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8916 - 8920
• a: 11.3742 ± 0.0004 Å
• b: 18.028 ± 0.0007 Å
• c: 7.5166 ± 0.0003 Å
• α: 90°
• β: 106.736 ± 0.002°
• γ: 90°
• Cell volume: 1476.02 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No