Information card for entry 4032338

Structure parameters

• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: O1[C@](c2ccccc2)([C@@H]1C(=O)c1ccccc1)C(=O)O.O=C1N(CCC1)C.O1[C@@](c2ccccc2)([C@H]1C(=O)c1ccccc1)C(=O)O.O=C1N(CCC1)C
• Title of publication: Room-Temperature Coupling/Decarboxylation Reaction of α-Oxocarboxylates with α-Bromoketones: Solvent-Controlled Regioselectivity for 1,2- and 1,3-Diketones.
• Authors of publication: He, Zhen; Qi, Xiaotian; She, Zhijie; Zhao, Yinsong; Li, Shiqing; Tang, Junbin; Gao, Ge; Lan, Yu; You, Jingsong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1403 - 1411
• a: 10.1471 ± 0.0003 Å
• b: 13.2702 ± 0.0003 Å
• c: 14.9401 ± 0.0004 Å
• α: 90°
• β: 106.293 ± 0.003°
• γ: 90°
• Cell volume: 1930.95 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No