Information card for entry 4031281

Structure parameters

• Formula: C23 H17 Br F N O2
• Calculated formula: C23 H17 Br F N O2
• SMILES: Brc1cc(ccc1)C[C@]1(C(=O)N=C(c2cc(ccc2)F)O1)Cc1ccccc1
• Title of publication: Enantioselective Synthesis of Dialkylated α-Hydroxy Carboxylic Acids through Asymmetric Phase-Transfer Catalysis.
• Authors of publication: Duan, Shaobo; Li, Sanliang; Ye, Xinyi; Du, Nuan-Nuan; Tan, Choon-Hong; Jiang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7770 - 7778
• a: 6.27393 ± 0.00018 Å
• b: 16.0274 ± 0.0005 Å
• c: 20.185 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2029.7 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No